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

C41H19F9N4 — CID 162609088

IUPAC4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c(C#N)c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)24-10-13-29-27-5-1-3-7-33(27)53(37(29)18-24)35-16-23(26-12-9-22(20-51)15-32(26)41(48,49)50)17-36(31(35)21-52)54-34-8-4-2-6-28(34)30-14-11-25(19-38(30)54)40(45,46)47/h1-19H
InChIKeyXBAOTGPNLFJAOQ-UHFFFAOYSA-N
MW738.61 g/mol
LogP12.35
Rot. Bonds3

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

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 162609088) has the molecular formula C41H19F9N4 and a molecular weight of 738.61 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID162609088
Molecular FormulaC41H19F9N4
Molecular Weight738.61 g/mol
Exact Mass738.15
IUPAC Name4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c(C#N)c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C41H19F9N4/c42-39(43,44)24-10-13-29-27-5-1-3-7-33(27)53(37(29)18-24)35-16-23(26-12-9-22(20-51)15-32(26)41(48,49)50)17-36(31(35)21-52)54-34-8-4-2-6-28(34)30-14-11-25(19-38(30)54)40(45,46)47/h1-19H
InChIKeyXBAOTGPNLFJAOQ-UHFFFAOYSA-N
XLogP12.35
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.61
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
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
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302970
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
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 142414228
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(11H-indolo[3,2-b]carbazol-5-yl)benzonitrile
CID 153302965
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 162609088) is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c(C#N)c(-n3c4ccccc4c4ccc(C(F)(F)F)cc43)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is XBAOTGPNLFJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F9N4/c42-39(43,44)24-10-13-29-27-5-1-3-7-33(27)53(37(29)18-24)35-16-23(26-12-9-22(20-51)15-32(26)41(48,49)50)17-36(31(35)21-52)54-34-8-4-2-6-28(34)30-14-11-25(19-38(30)54)40(45,46)47/h1-19H.
What are the key properties of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 738.61 g/mol, XLogP of 12.35, 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]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162609088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).