9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile

C43H31N5 — CID 155085753

IUPAC9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile
SMILESCc1c(C)n(-c2ccc(C3=CCCC=C3c3c(C#N)cccc3N3c4c(C#N)cccc4C4C=C(C#N)C=CC43)cc2)c2ccccc12
InChIInChI=1S/C43H31N5/c1-27-28(2)47(39-15-6-5-11-34(27)39)33-20-18-30(19-21-33)35-12-3-4-13-36(35)42-31(25-45)9-8-16-41(42)48-40-22-17-29(24-44)23-38(40)37-14-7-10-32(26-46)43(37)48/h5-23,38,40H,3-4H2,1-2H3
InChIKeyKVWCKHXYRSZQEY-UHFFFAOYSA-N
MW617.76 g/mol
LogP9.88
Rot. Bonds4

About 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile

9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile (PubChem CID 155085753) has the molecular formula C43H31N5 and a molecular weight of 617.76 g/mol. Its IUPAC name is 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile.

Molecular Properties

Compound Name9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile
PubChem CID155085753
Molecular FormulaC43H31N5
Molecular Weight617.76 g/mol
Exact Mass617.26
IUPAC Name9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile
SMILESCc1c(C)n(-c2ccc(C3=CCCC=C3c3c(C#N)cccc3N3c4c(C#N)cccc4C4C=C(C#N)C=CC43)cc2)c2ccccc12
InChIInChI=1S/C43H31N5/c1-27-28(2)47(39-15-6-5-11-34(27)39)33-20-18-30(19-21-33)35-12-3-4-13-36(35)42-31(25-45)9-8-16-41(42)48-40-22-17-29(24-44)23-38(40)37-14-7-10-32(26-46)43(37)48/h5-23,38,40H,3-4H2,1-2H3
InChIKeyKVWCKHXYRSZQEY-UHFFFAOYSA-N
XLogP9.88
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile with MolForge

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Related Compounds

8-(3-cyano-4a,9a-dihydrocarbazol-9-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146518088
9-[4-[(2Z,4E)-4-(2-carbazol-9-yl-6-cyanophenyl)hexa-2,4-dien-3-yl]phenyl]-4a,9a-dihydrocarbazole-3,5-dicarbonitrile
CID 155086241
9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile
CID 155086099
5-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-4-(3-cyano-4a,9a-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167280979
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
2-carbazol-9-yl-3-[3-cyano-6-[4-(1,2-dihydrocarbazol-9-yl)phenyl]-4-methylcyclohexa-1,5-dien-1-yl]benzonitrile
CID 155085863
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile
CID 139565936
3-[3-[2-cyano-4-[2-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)anilino]phenyl]phenyl]-4-(6H-cyclohepta[b]indol-5-yl)benzonitrile
CID 155086277
9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile
CID 155085697
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)-6-cyanocyclohepta-2,4,6-trien-1-yl]phenyl]carbazole-3-carbonitrile
CID 155086083

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile?
The IUPAC name of 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile (CID 155085753) is 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile.
What is the SMILES notation for 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile?
The canonical SMILES for 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile is Cc1c(C)n(-c2ccc(C3=CCCC=C3c3c(C#N)cccc3N3c4c(C#N)cccc4C4C=C(C#N)C=CC43)cc2)c2ccccc12.
What is the InChIKey of 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile?
The InChIKey is KVWCKHXYRSZQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N5/c1-27-28(2)47(39-15-6-5-11-34(27)39)33-20-18-30(19-21-33)35-12-3-4-13-36(35)42-31(25-45)9-8-16-41(42)48-40-22-17-29(24-44)23-38(40)37-14-7-10-32(26-46)43(37)48/h5-23,38,40H,3-4H2,1-2H3.
What are the key properties of 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile?
9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile has a molecular weight of 617.76 g/mol, XLogP of 9.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-2-[6-[4-(2,3-dimethylindol-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-4b,8a-dihydrocarbazole-1,6-dicarbonitrile is sourced from PubChem (CID 155085753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).