9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile

C44H30N4 — CID 155086099

IUPAC9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile
SMILESN#CC1=CC2c3ccccc3N(c3cccc(-c4ccccc4C4=C(n5c6ccccc6c6ccccc65)CC(C#N)C=C4)c3)C2C=C1
InChIInChI=1S/C44H30N4/c45-27-29-21-23-43-39(24-29)37-16-5-6-17-40(37)47(43)32-11-9-10-31(26-32)33-12-1-2-13-34(33)38-22-20-30(28-46)25-44(38)48-41-18-7-3-14-35(41)36-15-4-8-19-42(36)48/h1-24,26,30,39,43H,25H2
InChIKeyOZWBVURTCFWQFT-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.55
Rot. Bonds4

About 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile

9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile (PubChem CID 155086099) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile
PubChem CID155086099
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile
SMILESN#CC1=CC2c3ccccc3N(c3cccc(-c4ccccc4C4=C(n5c6ccccc6c6ccccc65)CC(C#N)C=C4)c3)C2C=C1
InChIInChI=1S/C44H30N4/c45-27-29-21-23-43-39(24-29)37-16-5-6-17-40(37)47(43)32-11-9-10-31(26-32)33-12-1-2-13-34(33)38-22-20-30(28-46)25-44(38)48-41-18-7-3-14-35(41)36-15-4-8-19-42(36)48/h1-24,26,30,39,43H,25H2
InChIKeyOZWBVURTCFWQFT-UHFFFAOYSA-N
XLogP10.55
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146339498
8-(3-cyano-4a,9a-dihydrocarbazol-9-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146518088
6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 144560235
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-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
9-[2-[3-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-cyanophenyl]-6-cyanophenyl]carbazole-3-carbonitrile
CID 167281071
5,9-diphenyl-3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 174252041
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456080
5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 163895888
2-carbazol-9-yl-6-[2-(6-carbazol-9-yl-4-cyanocyclohexa-2,4-dien-1-yl)phenyl]benzonitrile
CID 167280140
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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile?
The IUPAC name of 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile (CID 155086099) is 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile is N#CC1=CC2c3ccccc3N(c3cccc(-c4ccccc4C4=C(n5c6ccccc6c6ccccc65)CC(C#N)C=C4)c3)C2C=C1.
What is the InChIKey of 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile?
The InChIKey is OZWBVURTCFWQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c45-27-29-21-23-43-39(24-29)37-16-5-6-17-40(37)47(43)32-11-9-10-31(26-32)33-12-1-2-13-34(33)38-22-20-30(28-46)25-44(38)48-41-18-7-3-14-35(41)36-15-4-8-19-42(36)48/h1-24,26,30,39,43H,25H2.
What are the key properties of 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile?
9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile has a molecular weight of 614.75 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-(2-carbazol-9-yl-4-cyanocyclohexa-1,5-dien-1-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole-3-carbonitrile is sourced from PubChem (CID 155086099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).