4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile

C41H22F6N4 — CID 158810448

IUPAC4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)cc(-n4c5ccccc5c5ccc(C(F)(F)F)cc54)c3C#N)c2c1
InChIInChI=1S/C41H22F6N4/c1-23-10-13-30-28-6-2-4-8-34(28)50(36(30)16-23)37-18-25(27-14-11-24(21-48)17-33(27)41(45,46)47)19-38(32(37)22-49)51-35-9-5-3-7-29(35)31-15-12-26(20-39(31)51)40(42,43)44/h2-20H,1H3
InChIKeyVMGRSXAYIGQICO-UHFFFAOYSA-N
MW684.64 g/mol
LogP11.64
Rot. Bonds3

About 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile

4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 158810448) has the molecular formula C41H22F6N4 and a molecular weight of 684.64 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID158810448
Molecular FormulaC41H22F6N4
Molecular Weight684.64 g/mol
Exact Mass684.17
IUPAC Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc2c3ccccc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)cc(-n4c5ccccc5c5ccc(C(F)(F)F)cc54)c3C#N)c2c1
InChIInChI=1S/C41H22F6N4/c1-23-10-13-30-28-6-2-4-8-34(28)50(36(30)16-23)37-18-25(27-14-11-24(21-48)17-33(27)41(45,46)47)19-38(32(37)22-49)51-35-9-5-3-7-29(35)31-15-12-26(20-39(31)51)40(42,43)44/h2-20H,1H3
InChIKeyVMGRSXAYIGQICO-UHFFFAOYSA-N
XLogP11.64
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.64
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 142414228
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302970
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 158283919
4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473325
2,6-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile;2-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)-6-[2-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile;2-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-6-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile;4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile;4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159509913
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153303040
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 158810448) is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is Cc1ccc2c3ccccc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)cc(-n4c5ccccc5c5ccc(C(F)(F)F)cc54)c3C#N)c2c1.
What is the InChIKey of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is VMGRSXAYIGQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F6N4/c1-23-10-13-30-28-6-2-4-8-34(28)50(36(30)16-23)37-18-25(27-14-11-24(21-48)17-33(27)41(45,46)47)19-38(32(37)22-49)51-35-9-5-3-7-29(35)31-15-12-26(20-39(31)51)40(42,43)44/h2-20H,1H3.
What are the key properties of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 684.64 g/mol, XLogP of 11.64, 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-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 158810448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).