4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile

C54H38N4 — CID 155377735

IUPAC4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cccc(C#N)c3)c(-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)cc2C#N)c1
InChIInChI=1S/C54H38N4/c1-33-20-34(2)23-41(22-33)38-16-18-51-47(27-38)44-12-5-7-14-49(44)57(51)53-30-46(40-11-9-10-37(26-40)31-55)54(29-43(53)32-56)58-50-15-8-6-13-45(50)48-28-39(17-19-52(48)58)42-24-35(3)21-36(4)25-42/h5-30H,1-4H3
InChIKeyPFCFTVHOPWJYGY-UHFFFAOYSA-N
MW742.93 g/mol
LogP13.86
Rot. Bonds5

About 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile

4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 155377735) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID155377735
Molecular FormulaC54H38N4
Molecular Weight742.93 g/mol
Exact Mass742.31
IUPAC Name4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cccc(C#N)c3)c(-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)cc2C#N)c1
InChIInChI=1S/C54H38N4/c1-33-20-34(2)23-41(22-33)38-16-18-51-47(27-38)44-12-5-7-14-49(44)57(51)53-30-46(40-11-9-10-37(26-40)31-55)54(29-43(53)32-56)58-50-15-8-6-13-45(50)48-28-39(17-19-52(48)58)42-24-35(3)21-36(4)25-42/h5-30H,1-4H3
InChIKeyPFCFTVHOPWJYGY-UHFFFAOYSA-N
XLogP13.86
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile;3-[2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]benzonitrile;4-(3-cyanophenyl)-2,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile;3-[4-isocyano-5-[3-(4-methylphenyl)carbazol-9-yl]-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 160953925
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
4,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile
CID 155377784
2-(3-cyanophenyl)-4,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 155377782
3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237910
5-[9-[2-cyano-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]-5-(6-phenyl-2-pyridinyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155216463
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile (CID 155377735) is 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cccc(C#N)c3)c(-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)cc2C#N)c1.
What is the InChIKey of 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is PFCFTVHOPWJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-33-20-34(2)23-41(22-33)38-16-18-51-47(27-38)44-12-5-7-14-49(44)57(51)53-30-46(40-11-9-10-37(26-40)31-55)54(29-43(53)32-56)58-50-15-8-6-13-45(50)48-28-39(17-19-52(48)58)42-24-35(3)21-36(4)25-42/h5-30H,1-4H3.
What are the key properties of 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 742.93 g/mol, XLogP of 13.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 155377735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).