2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile

C40H25FN4 — CID 153303201

IUPAC2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4F)cc3-n3c4ccccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C40H25FN4/c1-24-11-14-31-29-7-3-5-9-35(29)44(37(31)17-24)39-20-27(23-43)33(28-16-13-26(22-42)19-34(28)41)21-40(39)45-36-10-6-4-8-30(36)32-15-12-25(2)18-38(32)45/h3-21H,1-2H3
InChIKeyYGEVMSBNBGCJNE-UHFFFAOYSA-N
MW580.67 g/mol
LogP10.05
Rot. Bonds3

About 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile

2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile (PubChem CID 153303201) has the molecular formula C40H25FN4 and a molecular weight of 580.67 g/mol. Its IUPAC name is 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
PubChem CID153303201
Molecular FormulaC40H25FN4
Molecular Weight580.67 g/mol
Exact Mass580.21
IUPAC Name2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4F)cc3-n3c4ccccc4c4ccc(C)cc43)c2c1
InChIInChI=1S/C40H25FN4/c1-24-11-14-31-29-7-3-5-9-35(29)44(37(31)17-24)39-20-27(23-43)33(28-16-13-26(22-42)19-34(28)41)21-40(39)45-36-10-6-4-8-30(36)32-15-12-25(2)18-38(32)45/h3-21H,1-2H3
InChIKeyYGEVMSBNBGCJNE-UHFFFAOYSA-N
XLogP10.05
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302979
2-(2,6-dimethyl-4-pyridinyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 134292728
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 153303102
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
2-carbazol-9-yl-5-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 155080582
5-[4-cyano-2,5-bis(2-cyanocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139538845
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217697
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
CID 160821104
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 147981502
4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 152939777

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile (CID 153303201) is 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c3ccccc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4F)cc3-n3c4ccccc4c4ccc(C)cc43)c2c1.
What is the InChIKey of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The InChIKey is YGEVMSBNBGCJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25FN4/c1-24-11-14-31-29-7-3-5-9-35(29)44(37(31)17-24)39-20-27(23-43)33(28-16-13-26(22-42)19-34(28)41)21-40(39)45-36-10-6-4-8-30(36)32-15-12-25(2)18-38(32)45/h3-21H,1-2H3.
What are the key properties of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile?
2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile has a molecular weight of 580.67 g/mol, XLogP of 10.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 153303201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).