4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

C67H45F3N4 — CID 147981502

IUPAC4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4C(F)(F)F)cc3-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)c2c1
InChIInChI=1S/C67H45F3N4/c1-40-13-5-9-17-50(40)45-22-27-55-56-28-23-46(51-18-10-6-14-41(51)2)33-62(56)73(61(55)32-45)65-36-49(39-72)59(54-26-21-44(38-71)31-60(54)67(68,69)70)37-66(65)74-63-34-47(52-19-11-7-15-42(52)3)24-29-57(63)58-30-25-48(35-64(58)74)53-20-12-8-16-43(53)4/h5-37H,1-4H3
InChIKeyITHSQGPLXDGWDD-UHFFFAOYSA-N
MW963.12 g/mol
LogP18.21
Rot. Bonds7

About 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 147981502) has the molecular formula C67H45F3N4 and a molecular weight of 963.12 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID147981502
Molecular FormulaC67H45F3N4
Molecular Weight963.12 g/mol
Exact Mass962.36
IUPAC Name4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4C(F)(F)F)cc3-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)c2c1
InChIInChI=1S/C67H45F3N4/c1-40-13-5-9-17-50(40)45-22-27-55-56-28-23-46(51-18-10-6-14-41(51)2)33-62(56)73(61(55)32-45)65-36-49(39-72)59(54-26-21-44(38-71)31-60(54)67(68,69)70)37-66(65)74-63-34-47(52-19-11-7-15-42(52)3)24-29-57(63)58-30-25-48(35-64(58)74)53-20-12-8-16-43(53)4/h5-37H,1-4H3
InChIKeyITHSQGPLXDGWDD-UHFFFAOYSA-N
XLogP18.21
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.12
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414204
2,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386425
4-[9-[2-[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-cyano-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-7-(2,4-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473750
4,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386514
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 153303102
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
CID 139419778
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
4-[9-[4-[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)-5-(trifluoromethyl)phenyl]-7-(2,4-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465942
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (CID 147981502) is 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4C(F)(F)F)cc3-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)c2c1.
What is the InChIKey of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ITHSQGPLXDGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F3N4/c1-40-13-5-9-17-50(40)45-22-27-55-56-28-23-46(51-18-10-6-14-41(51)2)33-62(56)73(61(55)32-45)65-36-49(39-72)59(54-26-21-44(38-71)31-60(54)67(68,69)70)37-66(65)74-63-34-47(52-19-11-7-15-42(52)3)24-29-57(63)58-30-25-48(35-64(58)74)53-20-12-8-16-43(53)4/h5-37H,1-4H3.
What are the key properties of 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 963.12 g/mol, XLogP of 18.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 147981502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).