NP-MRD: Showing NP-Card for 5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl (NP0157083)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 14:23:17 UTC

Updated at

2022-09-02 14:23:17 UTC

NP-MRD ID

NP0157083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl

Description

5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl is found in Anneissia japonica.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216232D          

 33 36  0  0  0  0            999 V2000
    4.9635   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -2.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -1.9096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -3.5596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
  3 33  1  0  0  0  0
M  RAD  1   4   2
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.1207   -2.4897    2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -2.6384    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -1.5147    0.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.5831   -0.4859 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.9993   -1.7807   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.7475   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -0.9838    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.1389    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    1.2578    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    2.1661   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312    1.9538   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.6712    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    2.9478    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    3.1502    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    4.7691    0.7026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765    2.0535    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494    2.3345    1.4376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    0.7929    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    0.5907    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -0.5685    0.6962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -1.9207    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -2.7355   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.3972   -1.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -0.1234   -2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.9945   -3.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.4525   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    1.7457   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    2.4277    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    4.0868    0.1424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9301    1.7426    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.5438    2.7868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    0.4306    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.2287    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -3.5211    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -2.3189    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.8221    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -3.0517    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -3.5178    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -2.7782    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.1888   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -2.0611    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    3.2189   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    2.1182    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.9089   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    2.5687   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    2.2362   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    3.8073    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -0.0375    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -1.8717    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -2.4524    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -3.7677   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -2.8477   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559   -2.3845   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -0.3704   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.9414   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -1.3897   -3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.8741   -3.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -0.4312   -4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    2.2749   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -0.0372    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33  3  1  0
 20  8  1  0
 33 26  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 32 60  1  0
M  RAD  1   4   2
M  END


  Mrv1652309022216232D          

 33 36  0  0  0  0            999 V2000
    4.9635   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -2.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -1.9096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -3.5596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
  3 33  1  0  0  0  0
M  RAD  1   4   2
M  END
> <DATABASE_ID>
NP0157083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1[C](\C=C\C=C2N(CC)C3=CC(Cl)=C(Cl)C=C3N2CC)N(CC)C2=CC(Cl)=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3

> <INCHI_KEY>
FZPLFBHFCSMOEJ-UHFFFAOYSA-N

> <FORMULA>
C25H27Cl4N4

> <MOLECULAR_WEIGHT>
525.32

> <EXACT_MASS>
523.0989827

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
56.63826435235036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dichloro-2-[(1E)-3-(5,6-dichloro-1,3-diethyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2,3-dihydro-1H-1,3-benzodiazol-2-yl

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
9.222292012666665

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4887471074840892

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
157.34859999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dichloro-2-[(1E)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2H-1,3-benzodiazol-2-yl

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       9.265  -8.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.235  -7.815   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.711  -6.351   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.805  -5.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.265  -5.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.495  -3.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.955  -3.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.185  -2.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.654  -2.276   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.623  -3.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.883  -3.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.812  -1.030   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.318  -0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.349  -1.855   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.711  -3.859   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.235  -2.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.265  -1.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.175  -4.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.509  -3.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.843  -4.335   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      14.176  -3.565   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0      12.843  -5.875   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      14.176  -6.645   0.000  0.00  0.00          Cl+0
HETATM   32  C   UNK     0      11.509  -6.645   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.175  -5.875   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19    8   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    4   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   26    3                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇Cl₄N₄

Average Mass

525.3200 Da

Monoisotopic Mass

523.09898 Da

IUPAC Name

5,6-dichloro-2-[(1E)-3-(5,6-dichloro-1,3-diethyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2,3-dihydro-1H-1,3-benzodiazol-2-yl

Traditional Name

5,6-dichloro-2-[(1E)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2H-1,3-benzodiazol-2-yl

CAS Registry Number

Not Available

SMILES

CCN1[C](\C=C\C=C2N(CC)C3=CC(Cl)=C(Cl)C=C3N2CC)N(CC)C2=CC(Cl)=C(Cl)C=C12

InChI Identifier

InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3

InChI Key

FZPLFBHFCSMOEJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anneissia japonica	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.95	ALOGPS
logP	9.22	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	3.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	157.35 m³·mol⁻¹	ChemAxon
Polarizability	56.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl (NP0157083)

MOL for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

3D MOL for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

3D SDF for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

3D-SDF for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

PDB for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

3D PDB for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

SMILES for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

INCHI for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

Structure for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)

3D Structure for NP0157083 (5,6-dichloro-2-[(1e)-3-(5,6-dichloro-1,3-diethyl-1,3-benzodiazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-2h-1,3-benzodiazol-2-yl)