4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile

C42H30N4 — CID 158776967

IUPAC4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1cccc2c1c1c(C)cccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3cccc(C)c3c3c(C)cccc32)c1C#N
InChIInChI=1S/C42H30N4/c1-25-10-5-16-33-39(25)40-26(2)11-6-17-34(40)45(33)37-21-31(30-15-9-14-29(20-30)23-43)22-38(32(37)24-44)46-35-18-7-12-27(3)41(35)42-28(4)13-8-19-36(42)46/h5-22H,1-4H3
InChIKeyQCJFUUZXOVPICK-UHFFFAOYSA-N
MW590.73 g/mol
LogP10.52
Rot. Bonds3

About 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile

4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 158776967) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile
PubChem CID158776967
Molecular FormulaC42H30N4
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1cccc2c1c1c(C)cccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3cccc(C)c3c3c(C)cccc32)c1C#N
InChIInChI=1S/C42H30N4/c1-25-10-5-16-33-39(25)40-26(2)11-6-17-34(40)45(33)37-21-31(30-15-9-14-29(20-30)23-43)22-38(32(37)24-44)46-35-18-7-12-27(3)41(35)42-28(4)13-8-19-36(42)46/h5-22H,1-4H3
InChIKeyQCJFUUZXOVPICK-UHFFFAOYSA-N
XLogP10.52
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyanophenyl)-2,6-bis(1,2,3,4,5,6,7,8-octamethylcarbazol-9-yl)benzonitrile
CID 149474992
2,6-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377762
3-[3,5-bis(4,5-dimethylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 159122987
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 160844711
5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155646994
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155646809
4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146238092
2,6-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377522
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile (CID 158776967) is 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile is Cc1cccc2c1c1c(C)cccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3cccc(C)c3c3c(C)cccc32)c1C#N.
What is the InChIKey of 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is QCJFUUZXOVPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c1-25-10-5-16-33-39(25)40-26(2)11-6-17-34(40)45(33)37-21-31(30-15-9-14-29(20-30)23-43)22-38(32(37)24-44)46-35-18-7-12-27(3)41(35)42-28(4)13-8-19-36(42)46/h5-22H,1-4H3.
What are the key properties of 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile?
4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 590.73 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-2,6-bis(4,5-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 158776967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).