9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole

C36H36N2 — CID 70904831

IUPAC9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole
SMILESC1=CC2C(CC1)C1=CCCC=C1N2c1ccc(-c2ccc(N3C4=CCCC=C4C4C=CCCC43)cc2)cc1
InChIInChI=1S/C36H36N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1,7,9-10,12,14-24,29,31,33,35H,2-6,8,11,13H2
InChIKeyLEJBFBFQVBIBOW-UHFFFAOYSA-N
MW496.70 g/mol
LogP8.87
Rot. Bonds3

About 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole

9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole (PubChem CID 70904831) has the molecular formula C36H36N2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole.

Molecular Properties

Compound Name9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole
PubChem CID70904831
Molecular FormulaC36H36N2
Molecular Weight496.70 g/mol
Exact Mass496.29
IUPAC Name9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole
SMILESC1=CC2C(CC1)C1=CCCC=C1N2c1ccc(-c2ccc(N3C4=CCCC=C4C4C=CCCC43)cc2)cc1
InChIInChI=1S/C36H36N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1,7,9-10,12,14-24,29,31,33,35H,2-6,8,11,13H2
InChIKeyLEJBFBFQVBIBOW-UHFFFAOYSA-N
XLogP8.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
3-ethyl-1-phenyl-3a,4,5,7a-tetrahydroindol-2-ol
CID 71026441
9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole
CID 167154490
9-(3-phenylphenyl)-6-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,2,4a,9a-tetrahydrocarbazole
CID 166797350
6-(9-phenyl-4b,5,6,8a-tetrahydrocarbazol-2-yl)-9-[1-(4-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 146490689
9-(3,5-diphenylphenyl)-8-[9-(4-phenylphenyl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 134390506
2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 139637939
9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole
CID 155471699
9-(2,3-dihydronaphthalen-2-yl)-3-[4-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]-6-[(1R)-1,2,2-triphenylethyl]carbazole
CID 126590424
9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole
CID 170082350
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
1,1'-biphenyl;3-chlorocyclopentene
CID 162026727

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole?
The IUPAC name of 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole (CID 70904831) is 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole.
What is the SMILES notation for 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole?
The canonical SMILES for 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole is C1=CC2C(CC1)C1=CCCC=C1N2c1ccc(-c2ccc(N3C4=CCCC=C4C4C=CCCC43)cc2)cc1.
What is the InChIKey of 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole?
The InChIKey is LEJBFBFQVBIBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1,7,9-10,12,14-24,29,31,33,35H,2-6,8,11,13H2.
What are the key properties of 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole?
9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole has a molecular weight of 496.70 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole is sourced from PubChem (CID 70904831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).