2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole

C36H32N2 — CID 134390780

IUPAC2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CCC(N2c3ccccc3C3C=CC(C4=CC5C(C=C4)c4ccccc4N5c4ccccc4)CC32)C=C1
InChIInChI=1S/C36H32N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-21-19-25(23-35(31)37)26-20-22-32-30-16-8-10-18-34(30)38(36(32)24-26)28-13-5-2-6-14-28/h1-13,15-23,26,28,31-32,35-36H,14,24H2
InChIKeyNGTDKDBEXRISTA-UHFFFAOYSA-N
MW492.67 g/mol
LogP8.22
Rot. Bonds3

About 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole

2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole (PubChem CID 134390780) has the molecular formula C36H32N2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole
PubChem CID134390780
Molecular FormulaC36H32N2
Molecular Weight492.67 g/mol
Exact Mass492.26
IUPAC Name2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CCC(N2c3ccccc3C3C=CC(C4=CC5C(C=C4)c4ccccc4N5c4ccccc4)CC32)C=C1
InChIInChI=1S/C36H32N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-21-19-25(23-35(31)37)26-20-22-32-30-16-8-10-18-34(30)38(36(32)24-26)28-13-5-2-6-14-28/h1-13,15-23,26,28,31-32,35-36H,14,24H2
InChIKeyNGTDKDBEXRISTA-UHFFFAOYSA-N
XLogP8.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole 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

9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine
CID 163446293
CID 11027632
CID 11027632
10-cyclohexa-2,4-dien-1-yl-2-iodo-5-phenylphenazine
CID 70902512
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
2-[3'-(1,2-dihydropyridin-6-yl)spiro[1,2,3,4,5,10a-hexahydrothioxanthene-9,9'-4a,9a-dihydrothioxanthene]-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 139539602
11-phenyl-10,10a-dihydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 139472248
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-[9-(3-phenylphenyl)-1,2,4a,9a-tetrahydrocarbazol-2-yl]carbazole
CID 134390783
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
CID 89095746
CID 89095746
11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174031398
N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine
CID 168814393
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874

Frequently Asked Questions

What is the IUPAC name of 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole (CID 134390780) is 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole is C1=CCC(N2c3ccccc3C3C=CC(C4=CC5C(C=C4)c4ccccc4N5c4ccccc4)CC32)C=C1.
What is the InChIKey of 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The InChIKey is NGTDKDBEXRISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2/c1-3-11-27(12-4-1)37-33-17-9-7-15-29(33)31-21-19-25(23-35(31)37)26-20-22-32-30-16-8-10-18-34(30)38(36(32)24-26)28-13-5-2-6-14-28/h1-13,15-23,26,28,31-32,35-36H,14,24H2.
What are the key properties of 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole?
2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole has a molecular weight of 492.67 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-cyclohexa-2,4-dien-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)-9-phenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 134390780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).