5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole

C38H32N2 — CID 138632952

IUPAC5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole
SMILESCC1CC(n2c3c(c4ccccc42)C=CC=CC3)=CC=C1c1ccc(N2c3ccccc3C3C=CC=CC32)cc1
InChIInChI=1S/C38H32N2/c1-26-25-29(40-37-15-4-2-3-11-31(37)34-14-7-10-18-38(34)40)23-24-30(26)27-19-21-28(22-20-27)39-35-16-8-5-12-32(35)33-13-6-9-17-36(33)39/h2-14,16-24,26,32,35H,15,25H2,1H3
InChIKeyDUSMFZHVKSGPKA-UHFFFAOYSA-N
MW516.69 g/mol
LogP9.46
Rot. Bonds3

About 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole

5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole (PubChem CID 138632952) has the molecular formula C38H32N2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole.

Molecular Properties

Compound Name5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole
PubChem CID138632952
Molecular FormulaC38H32N2
Molecular Weight516.69 g/mol
Exact Mass516.26
IUPAC Name5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole
SMILESCC1CC(n2c3c(c4ccccc42)C=CC=CC3)=CC=C1c1ccc(N2c3ccccc3C3C=CC=CC32)cc1
InChIInChI=1S/C38H32N2/c1-26-25-29(40-37-15-4-2-3-11-31(37)34-14-7-10-18-38(34)40)23-24-30(26)27-19-21-28(22-20-27)39-35-16-8-5-12-32(35)33-13-6-9-17-36(33)39/h2-14,16-24,26,32,35H,15,25H2,1H3
InChIKeyDUSMFZHVKSGPKA-UHFFFAOYSA-N
XLogP9.46
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
CID 129145906
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
CID 89220145
1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-3-[3,5-di(carbazol-9-yl)phenyl]benzimidazol-2-one
CID 89129785
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
9-[4-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-phenylphosphoryl]phenyl]carbazole
CID 139471437
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
CID 70971569
5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile
CID 71158640
9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole
CID 143754795
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole?
The IUPAC name of 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole (CID 138632952) is 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole.
What is the SMILES notation for 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole?
The canonical SMILES for 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole is CC1CC(n2c3c(c4ccccc42)C=CC=CC3)=CC=C1c1ccc(N2c3ccccc3C3C=CC=CC32)cc1.
What is the InChIKey of 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole?
The InChIKey is DUSMFZHVKSGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2/c1-26-25-29(40-37-15-4-2-3-11-31(37)34-14-7-10-18-38(34)40)23-24-30(26)27-19-21-28(22-20-27)39-35-16-8-5-12-32(35)33-13-6-9-17-36(33)39/h2-14,16-24,26,32,35H,15,25H2,1H3.
What are the key properties of 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole?
5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole has a molecular weight of 516.69 g/mol, XLogP of 9.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole is sourced from PubChem (CID 138632952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).