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

C43H29F3N4 — CID 153303102

IUPAC4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)c(-n4c5cc(C)ccc5c5ccc(C)cc54)cc3C#N)c2c1
InChIInChI=1S/C43H29F3N4/c1-24-5-10-31-32-11-6-25(2)16-39(32)49(38(31)15-24)37-21-35(30-14-9-28(22-47)19-36(30)43(44,45)46)42(20-29(37)23-48)50-40-17-26(3)7-12-33(40)34-13-8-27(4)18-41(34)50/h5-21H,1-4H3
InChIKeyOUJFOYVBJZNLMZ-UHFFFAOYSA-N
MW658.73 g/mol
LogP11.54
Rot. Bonds3

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

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 153303102) has the molecular formula C43H29F3N4 and a molecular weight of 658.73 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
PubChem CID153303102
Molecular FormulaC43H29F3N4
Molecular Weight658.73 g/mol
Exact Mass658.23
IUPAC Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)c(-n4c5cc(C)ccc5c5ccc(C)cc54)cc3C#N)c2c1
InChIInChI=1S/C43H29F3N4/c1-24-5-10-31-32-11-6-25(2)16-39(32)49(38(31)15-24)37-21-35(30-14-9-28(22-47)19-36(30)43(44,45)46)42(20-29(37)23-48)50-40-17-26(3)7-12-33(40)34-13-8-27(4)18-41(34)50/h5-21H,1-4H3
InChIKeyOUJFOYVBJZNLMZ-UHFFFAOYSA-N
XLogP11.54
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 142414228
2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302809
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 153423050
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 147981502
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971
4,5-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414204
2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 161455760
2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153303201

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile (CID 153303102) is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c3ccc(C)cc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)c(-n4c5cc(C)ccc5c5ccc(C)cc54)cc3C#N)c2c1.
What is the InChIKey of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is OUJFOYVBJZNLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F3N4/c1-24-5-10-31-32-11-6-25(2)16-39(32)49(38(31)15-24)37-21-35(30-14-9-28(22-47)19-36(30)43(44,45)46)42(20-29(37)23-48)50-40-17-26(3)7-12-33(40)34-13-8-27(4)18-41(34)50/h5-21H,1-4H3.
What are the key properties of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile?
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 658.73 g/mol, XLogP of 11.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 153303102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).