NP-MRD: Showing NP-Card for 7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene (NP0188554)

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Record Information

Version

2.0

Created at

2022-09-04 04:54:39 UTC

Updated at

2022-09-04 04:54:39 UTC

NP-MRD ID

NP0188554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

Description

7,19-Dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]Tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on 7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]Tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206542D          

 28 33  0  0  0  0            999 V2000
    4.5522    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    1.3823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.3823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.5870    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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 10 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.9556    3.0052   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    2.6261   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    3.5596   -0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    2.9593   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484    1.6205   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.4274   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    0.0379   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.0307   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -2.1518   -0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.8537   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -2.7189    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -2.2491    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.8965    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -0.2405    0.5657 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -0.0100    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.4580   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.6601   -0.6631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8558   -1.5935   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -3.0183   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.8109   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -1.0638   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3488   -0.1072   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    1.1461    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    2.3470    0.4008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    1.3857    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.4640    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    0.4353    0.2771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9271   -0.0264    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    4.0599   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    3.1173    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    2.4271   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    4.5854   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    3.4319   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -3.1004   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.7957    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -2.9058    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.9969    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -0.2522   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -3.4613   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.4893   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -3.3739    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7001   -2.0543   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017   -0.3275   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    2.4008    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.8802    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -0.7155    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -0.5480    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17  8  1  0
  8  7  2  0
  7 16  1  0
 16 15  2  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  7  6  1  0
  6  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5 27  1  0
 27 28  1  1
 27 26  1  0
 26 25  2  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 18  1  0
 27 17  1  0
 20 26  1  0
  9  8  1  0
  5  6  1  0
 10 16  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 17 38  1  6
 15 37  1  0
 12 36  1  0
 11 35  1  0
  9 34  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
 25 44  1  0
 22 43  1  0
 21 42  1  0
M  END


  Mrv1652309042206542D          

 28 33  0  0  0  0            999 V2000
    4.5522    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    1.3823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.3823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.5870    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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 10 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2C3=C(C4=CC(Cl)=CC=C4N3)C3=C(C)NC=C3C2(C)C2=CC(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H19Cl2N3/c1-11-19-16(10-26-11)23(2)15-9-13(25)5-7-18(15)28(3)22(23)21-20(19)14-8-12(24)4-6-17(14)27-21/h4-10,22,26-27H,1-3H3

> <INCHI_KEY>
ZVEJGLKGBBJKBW-UHFFFAOYSA-N

> <FORMULA>
C23H19Cl2N3

> <MOLECULAR_WEIGHT>
408.33

> <EXACT_MASS>
407.095603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.138060711773655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

> <JCHEM_LOGP>
5.962473468333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.46210246726159

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.878855280367048

> <JCHEM_PKA_STRONGEST_BASIC>
1.3951578686033317

> <JCHEM_POLAR_SURFACE_AREA>
34.82

> <JCHEM_REFRACTIVITY>
127.09839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.497   4.991   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.033   4.515   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.787   5.420   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.541   4.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.017   3.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.557   3.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.327   1.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.557   0.383   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.587  -0.762   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.994  -0.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.401  -0.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.647   0.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.486   1.675   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      12.732   2.580   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      10.079   2.302   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.833   1.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.017   0.383   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.986  -0.762   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.307  -2.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.580  -0.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.173  -0.762   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.073   0.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.088   1.675   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -1.158   2.580   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       1.495   2.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.741   1.396   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.247   1.717   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.342   2.962   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    7   10                                                  
CONECT   17    8   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26    5   17   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₉Cl₂N₃

Average Mass

408.3300 Da

Monoisotopic Mass

407.09560 Da

IUPAC Name

7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

Traditional Name

7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

CAS Registry Number

Not Available

SMILES

CN1C2C3=C(C4=CC(Cl)=CC=C4N3)C3=C(C)NC=C3C2(C)C2=CC(Cl)=CC=C12

InChI Identifier

InChI=1S/C23H19Cl2N3/c1-11-19-16(10-26-11)23(2)15-9-13(25)5-7-18(15)28(3)22(23)21-20(19)14-8-12(24)4-6-17(14)27-21/h4-10,22,26-27H,1-3H3

InChI Key

ZVEJGLKGBBJKBW-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Indole
Isoindole or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aralkylamine
Benzenoid
Substituted pyrrole
Aryl halide
Aryl chloride
Pyrrole
Heteroaromatic compound
Tertiary amine
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.96	ChemAxon
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	34.82 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.1 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

101914678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene (NP0188554)

MOL for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

3D MOL for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

3D SDF for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

3D-SDF for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

PDB for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

3D PDB for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

SMILES for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

INCHI for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

Structure for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)

3D Structure for NP0188554 (7,19-dichloro-3,10,14-trimethyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene)