4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile

C47H37F6N3 — CID 134473616

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)c3C#N)c2c1
InChIInChI=1S/C47H37F6N3/c1-44(2,3)28-15-19-34-32-11-7-9-13-38(32)55(42(34)24-28)40-21-27(31-18-17-30(46(48,49)50)23-37(31)47(51,52)53)22-41(36(40)26-54)56-39-14-10-8-12-33(39)35-20-16-29(25-43(35)56)45(4,5)6/h7-25H,1-6H3
InChIKeyMYNKXHFEIIIUKM-UHFFFAOYSA-N
MW757.82 g/mol
LogP14.05
Rot. Bonds3

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

4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile (PubChem CID 134473616) has the molecular formula C47H37F6N3 and a molecular weight of 757.82 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
PubChem CID134473616
Molecular FormulaC47H37F6N3
Molecular Weight757.82 g/mol
Exact Mass757.29
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)c3C#N)c2c1
InChIInChI=1S/C47H37F6N3/c1-44(2,3)28-15-19-34-32-11-7-9-13-38(32)55(42(34)24-28)40-21-27(31-18-17-30(46(48,49)50)23-37(31)47(51,52)53)22-41(36(40)26-54)56-39-14-10-8-12-33(39)35-20-16-29(25-43(35)56)45(4,5)6/h7-25H,1-6H3
InChIKeyMYNKXHFEIIIUKM-UHFFFAOYSA-N
XLogP14.05
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.82
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
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-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
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[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
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[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile (CID 134473616) is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)c3C#N)c2c1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is MYNKXHFEIIIUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F6N3/c1-44(2,3)28-15-19-34-32-11-7-9-13-38(32)55(42(34)24-28)40-21-27(31-18-17-30(46(48,49)50)23-37(31)47(51,52)53)22-41(36(40)26-54)56-39-14-10-8-12-33(39)35-20-16-29(25-43(35)56)45(4,5)6/h7-25H,1-6H3.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 757.82 g/mol, XLogP of 14.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134473616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).