6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene

C43H38N6 — CID 144645979

IUPAC6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene
SMILESCc1ccccc1.N/C=C\C=N\Cc1ccc(-n2c3ccccc3c3c4c(ccc32)c(Nc2ccccc2)c(N)n4-c2ccccc2)cc1
InChIInChI=1S/C36H30N6.C7H8/c37-22-9-23-39-24-25-16-18-28(19-17-25)41-31-15-8-7-14-29(31)33-32(41)21-20-30-34(40-26-10-3-1-4-11-26)36(38)42(35(30)33)27-12-5-2-6-13-27;1-7-5-3-2-4-6-7/h1-23,40H,24,37-38H2;2-6H,1H3/b22-9-,39-23+;
InChIKeyXKWJNVRRJBIUFF-BGHHDMPOSA-N
MW638.82 g/mol
LogP10.09
Rot. Bonds7

About 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene

6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene (PubChem CID 144645979) has the molecular formula C43H38N6 and a molecular weight of 638.82 g/mol. Its IUPAC name is 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene.

Molecular Properties

Compound Name6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene
PubChem CID144645979
Molecular FormulaC43H38N6
Molecular Weight638.82 g/mol
Exact Mass638.32
IUPAC Name6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene
SMILESCc1ccccc1.N/C=C\C=N\Cc1ccc(-n2c3ccccc3c3c4c(ccc32)c(Nc2ccccc2)c(N)n4-c2ccccc2)cc1
InChIInChI=1S/C36H30N6.C7H8/c37-22-9-23-39-24-25-16-18-28(19-17-25)41-31-15-8-7-14-29(31)33-32(41)21-20-30-34(40-26-10-3-1-4-11-26)36(38)42(35(30)33)27-12-5-2-6-13-27;1-7-5-3-2-4-6-7/h1-23,40H,24,37-38H2;2-6H,1H3/b22-9-,39-23+;
InChIKeyXKWJNVRRJBIUFF-BGHHDMPOSA-N
XLogP10.09
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N,1-diphenyl-6-pyridin-2-ylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene
CID 144645855
3-N,1-diphenyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-c]carbazole-2,3-diamine;ethane;toluene
CID 144645798
(Z)-N'-methylidene-1,3-diphenylprop-2-ene-1,3-diimine;10-(3-methylphenyl)-1-N,3-diphenylpyrrolo[3,2-a]carbazole-1,2-diamine;toluene
CID 144645907
12-(4-methylphenyl)-5,9-diphenylindolo[3,2-c]carbazole
CID 121287125
5-phenyl-12-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[3,2-c]carbazole
CID 134240235
5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
5-(4-butylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504654
9-(4-ethylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118689637
1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene
CID 144646004
10,18,27-triphenyl-10,18,27-triazaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),21,23,25,29-tetradecaene
CID 146610783
9-[4-(3-methylphenyl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170201895
2-(2-aminophenyl)-N,9-diphenylcarbazol-1-amine;N-benzylmethanimine
CID 144810557

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene?
The IUPAC name of 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene (CID 144645979) is 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene.
What is the SMILES notation for 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene?
The canonical SMILES for 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene is Cc1ccccc1.N/C=C\C=N\Cc1ccc(-n2c3ccccc3c3c4c(ccc32)c(Nc2ccccc2)c(N)n4-c2ccccc2)cc1.
What is the InChIKey of 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene?
The InChIKey is XKWJNVRRJBIUFF-BGHHDMPOSA-N. The full InChI is InChI=1S/C36H30N6.C7H8/c37-22-9-23-39-24-25-16-18-28(19-17-25)41-31-15-8-7-14-29(31)33-32(41)21-20-30-34(40-26-10-3-1-4-11-26)36(38)42(35(30)33)27-12-5-2-6-13-27;1-7-5-3-2-4-6-7/h1-23,40H,24,37-38H2;2-6H,1H3/b22-9-,39-23+;.
What are the key properties of 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene?
6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene has a molecular weight of 638.82 g/mol, XLogP of 10.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]-3-N,1-diphenylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene is sourced from PubChem (CID 144645979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).