NP-MRD: Showing NP-Card for 3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol (NP0303871)

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Record Information

Version

2.0

Created at

2022-09-10 18:34:34 UTC

Updated at

2022-09-10 18:34:34 UTC

NP-MRD ID

NP0303871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol

Description

3-Bromo-4,5-bis(2,3-dibromo-4,5-dihydroxybenzyl)pyrocatechol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol is found in Rhodomela confervoides. 3-Bromo-4,5-bis(2,3-dibromo-4,5-dihydroxybenzyl)pyrocatechol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520102D          

 31 33  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.0927   -0.7818   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -1.3085   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -0.4872   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.9987    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.1497    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    1.2416    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    2.1566    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    3.4837    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    4.3914    2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    3.9198    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    5.2686   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558    3.0196   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    3.7277   -2.1853 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    1.6593   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    0.7731   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.0397   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.3722   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -2.1610   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -3.5560   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -1.6174   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -2.3904    0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -0.2479   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    0.5766    0.4254 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.5520   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    2.4342   -0.3004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -2.3567    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -3.1589    2.1388 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -3.2006    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -5.0735    0.5384 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -2.6676   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -3.4954   -1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    0.2127   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    0.5793   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -0.6424    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.1442    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    1.8603    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    5.3464    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    5.6173   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.0393   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    1.3945   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.8397   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -4.1957   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -3.3874    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -3.0610   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  2  1  0
 14  6  1  0
 24 16  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 31 44  1  0
M  END


  Mrv1533004171520102D          

 31 33  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(CC2=CC(O)=C(O)C(Br)=C2CC2=CC(O)=C(O)C(Br)=C2Br)=C(Br)C(Br)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H13Br5O6/c21-13-7(4-11(27)19(30)16(13)24)1-6-3-10(26)18(29)15(23)9(6)2-8-5-12(28)20(31)17(25)14(8)22/h3-5,26-31H,1-2H2

> <INCHI_KEY>
TWRDNGMGDGICEW-UHFFFAOYSA-N

> <FORMULA>
C20H13Br5O6

> <MOLECULAR_WEIGHT>
748.838

> <EXACT_MASS>
743.662903

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
52.53728391706862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
8.179205066666665

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.962771112793734

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.430278322552723

> <JCHEM_PKA_STRONGEST_BASIC>
-6.597635976053431

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
135.5318

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -4.001 -14.630   0.000  0.00  0.00          Br+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      -9.336 -11.550   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      -6.668 -10.010   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       1.334 -11.550   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0       4.001 -10.010   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24                                                            
CONECT   26    4   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    2   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₃Br₅O₆

Average Mass

748.8380 Da

Monoisotopic Mass

743.66290 Da

IUPAC Name

3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol

Traditional Name

3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

OC1=CC(CC2=CC(O)=C(O)C(Br)=C2CC2=CC(O)=C(O)C(Br)=C2Br)=C(Br)C(Br)=C1O

InChI Identifier

InChI=1S/C20H13Br5O6/c21-13-7(4-11(27)19(30)16(13)24)1-6-3-10(26)18(29)15(23)9(6)2-8-5-12(28)20(31)17(25)14(8)22/h3-5,26-31H,1-2H2

InChI Key

TWRDNGMGDGICEW-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
Rhodomela confervoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Catechol
4-halophenol
3-halophenol
2-halophenol
3-bromophenol
2-bromophenol
4-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Aryl halide
Aryl bromide
Organohalogen compound
Organobromide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	6.25	ALOGPS
logP	8.18	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.53 m³·mol⁻¹	ChemAxon
Polarizability	52.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

641655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol (NP0303871)

MOL for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

3D MOL for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

3D SDF for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

3D-SDF for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

PDB for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

3D PDB for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

SMILES for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

INCHI for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

Structure for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)

3D Structure for NP0303871 (3,4-dibromo-5-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)benzene-1,2-diol)