3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

C43H29F3N4 — CID 137381734

IUPAC3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C43H29F3N4/c1-24-8-13-36-30(18-24)31-19-25(2)9-14-37(31)49(36)40-17-12-29(41-28(22-47)6-5-7-35(41)43(44,45)46)42(34(40)23-48)50-38-15-10-26(3)20-32(38)33-21-27(4)11-16-39(33)50/h5-21H,1-4H3
InChIKeyGUYKXDHXPFJLRG-UHFFFAOYSA-N
MW658.73 g/mol
LogP11.54
Rot. Bonds3

About 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 137381734) has the molecular formula C43H29F3N4 and a molecular weight of 658.73 g/mol. Its IUPAC name is 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID137381734
Molecular FormulaC43H29F3N4
Molecular Weight658.73 g/mol
Exact Mass658.23
IUPAC Name3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C43H29F3N4/c1-24-8-13-36-30(18-24)31-19-25(2)9-14-37(31)49(36)40-17-12-29(41-28(22-47)6-5-7-35(41)43(44,45)46)42(34(40)23-48)50-38-15-10-26(3)20-32(38)33-21-27(4)11-16-39(33)50/h5-21H,1-4H3
InChIKeyGUYKXDHXPFJLRG-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

Analyze 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381579
3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(3-methylcarbazol-9-yl)benzonitrile;9-[4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(3-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 161426820
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381557
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
2,6-bis(3,6-dimethylcarbazol-9-yl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 158379892
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 137382258
6-[3-[2,4-bis(trifluoromethyl)phenyl]-6-(2,4-dimethylphenyl)carbazol-9-yl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 159445304
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 146520059
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 137381734) is 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C#N.
What is the InChIKey of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is GUYKXDHXPFJLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F3N4/c1-24-8-13-36-30(18-24)31-19-25(2)9-14-37(31)49(36)40-17-12-29(41-28(22-47)6-5-7-35(41)43(44,45)46)42(34(40)23-48)50-38-15-10-26(3)20-32(38)33-21-27(4)11-16-39(33)50/h5-21H,1-4H3.
What are the key properties of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-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 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 137381734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).