1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene

C44H38N4 — CID 144646004

IUPAC1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene
SMILESC=C/C(=C\C)n1c(N)c(Nc2ccccc2)c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c21.Cc1ccccc1
InChIInChI=1S/C37H30N4.C7H8/c1-3-28(4-2)41-36-31(34(37(41)38)39-27-16-10-6-11-17-27)22-21-30-32-24-26(25-14-8-5-9-15-25)20-23-33(32)40(35(30)36)29-18-12-7-13-19-29;1-7-5-3-2-4-6-7/h3-24,39H,1,38H2,2H3;2-6H,1H3/b28-4+;
InChIKeyCSOWDOHKZURODW-LNLWSFDESA-N
MW622.82 g/mol
LogP11.77
Rot. Bonds6

About 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene

1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene (PubChem CID 144646004) has the molecular formula C44H38N4 and a molecular weight of 622.82 g/mol. Its IUPAC name is 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene.

Molecular Properties

Compound Name1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene
PubChem CID144646004
Molecular FormulaC44H38N4
Molecular Weight622.82 g/mol
Exact Mass622.31
IUPAC Name1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene
SMILESC=C/C(=C\C)n1c(N)c(Nc2ccccc2)c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c21.Cc1ccccc1
InChIInChI=1S/C37H30N4.C7H8/c1-3-28(4-2)41-36-31(34(37(41)38)39-27-16-10-6-11-17-27)22-21-30-32-24-26(25-14-8-5-9-15-25)20-23-33(32)40(35(30)36)29-18-12-7-13-19-29;1-7-5-3-2-4-6-7/h3-24,39H,1,38H2,2H3;2-6H,1H3/b28-4+;
InChIKeyCSOWDOHKZURODW-LNLWSFDESA-N
XLogP11.77
TPSA47.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine
CID 144646005
4-[6-(4-ethenylphenyl)-9-phenylcarbazol-3-yl]-N-phenylaniline
CID 155015689
3-(4-methylphenyl)-6,9-diphenylcarbazole
CID 90290564
6,9-bis(4-ethenylphenyl)-N-phenylcarbazol-3-amine
CID 166764079
12-(3,5-diphenylphenyl)-3,11-diphenylindolo[2,3-a]carbazole
CID 118318986
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
3-[3-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]-5-phenylphenyl]-9-phenylcarbazole
CID 129225827
3-N,1-diphenyl-6-pyridin-2-ylpyrrolo[3,2-c]carbazole-2,3-diamine;toluene
CID 144645855
1-N-benzyl-1-N,3,7,10-tetraphenylpyrrolo[3,2-a]carbazole-1,2-diamine
CID 144645891
12-(2,6-diphenyl-4-pyridinyl)-3,8,11-triphenylindolo[2,3-a]carbazole
CID 58142311
12-(4-methylphenyl)-5,9-diphenylindolo[3,2-c]carbazole
CID 121287125
4-(4-ethenylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 177116992

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene?
The IUPAC name of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene (CID 144646004) is 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene.
What is the SMILES notation for 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene?
The canonical SMILES for 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene is C=C/C(=C\C)n1c(N)c(Nc2ccccc2)c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c21.Cc1ccccc1.
What is the InChIKey of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene?
The InChIKey is CSOWDOHKZURODW-LNLWSFDESA-N. The full InChI is InChI=1S/C37H30N4.C7H8/c1-3-28(4-2)41-36-31(34(37(41)38)39-27-16-10-6-11-17-27)22-21-30-32-24-26(25-14-8-5-9-15-25)20-23-33(32)40(35(30)36)29-18-12-7-13-19-29;1-7-5-3-2-4-6-7/h3-24,39H,1,38H2,2H3;2-6H,1H3/b28-4+;.
What are the key properties of 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene?
1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene has a molecular weight of 622.82 g/mol, XLogP of 11.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine;toluene is sourced from PubChem (CID 144646004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).