9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole

C42H42N2 — CID 134390632

IUPAC9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESC1=CC2C3C=CCCC3N(c3ccccc3)C2C(C2=CC3C4C=CCCC4N(c4cccc(-c5ccccc5)c4)C3CC2)=C1
InChIInChI=1S/C42H42N2/c1-3-13-29(14-4-1)30-15-11-18-33(27-30)43-39-23-9-8-20-36(39)38-28-31(25-26-41(38)43)34-21-12-22-37-35-19-7-10-24-40(35)44(42(34)37)32-16-5-2-6-17-32/h1-8,11-22,27-28,35-42H,9-10,23-26H2
InChIKeyLHMUHZGRXCTTQC-UHFFFAOYSA-N
MW574.81 g/mol
LogP9.55
Rot. Bonds4

About 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole

9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole (PubChem CID 134390632) has the molecular formula C42H42N2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole.

Molecular Properties

Compound Name9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
PubChem CID134390632
Molecular FormulaC42H42N2
Molecular Weight574.81 g/mol
Exact Mass574.33
IUPAC Name9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
SMILESC1=CC2C3C=CCCC3N(c3ccccc3)C2C(C2=CC3C4C=CCCC4N(c4cccc(-c5ccccc5)c4)C3CC2)=C1
InChIInChI=1S/C42H42N2/c1-3-13-29(14-4-1)30-15-11-18-33(27-30)43-39-23-9-8-20-36(39)38-28-31(25-26-41(38)43)34-21-12-22-37-35-19-7-10-24-40(35)44(42(34)37)32-16-5-2-6-17-32/h1-8,11-22,27-28,35-42H,9-10,23-26H2
InChIKeyLHMUHZGRXCTTQC-UHFFFAOYSA-N
XLogP9.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole with MolForge

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Related Compounds

9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
CID 134390631
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 129021955
9-(3-phenylphenyl)-6-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,2,4a,9a-tetrahydrocarbazole
CID 166797350
1,1'-biphenyl;3-chlorocyclopentene
CID 162026727
4-N-phenyl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)-4-N-(3-phenylphenyl)benzene-1,4-diamine
CID 70848535
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
9-cyclohexa-1,3-dien-1-yl-3-(7,9-diphenyl-1,2,4a,9a-tetrahydrocarbazol-3-yl)-1,2-dihydrocarbazole
CID 146564066
5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146538602
3-phenyl-6-[6-phenyl-9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-9-[3-[5-[3-[3-(3-phenylphenyl)-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazole
CID 177124486
5,7,12,14-tetraphenyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,12a,13,13a,14a-octadecahydroquinoxalino[2,3-b]phenazine
CID 173381467
6-methyl-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexane
CID 142422787
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The IUPAC name of 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole (CID 134390632) is 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole.
What is the SMILES notation for 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The canonical SMILES for 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole is C1=CC2C3C=CCCC3N(c3ccccc3)C2C(C2=CC3C4C=CCCC4N(c4cccc(-c5ccccc5)c4)C3CC2)=C1.
What is the InChIKey of 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
The InChIKey is LHMUHZGRXCTTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2/c1-3-13-29(14-4-1)30-15-11-18-33(27-30)43-39-23-9-8-20-36(39)38-28-31(25-26-41(38)43)34-21-12-22-37-35-19-7-10-24-40(35)44(42(34)37)32-16-5-2-6-17-32/h1-8,11-22,27-28,35-42H,9-10,23-26H2.
What are the key properties of 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole?
9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole has a molecular weight of 574.81 g/mol, XLogP of 9.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole is sourced from PubChem (CID 134390632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).