3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile

C52H34F3N3 — CID 137386429

IUPAC3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C52H34F3N3/c1-32-15-19-35(20-16-32)37-23-25-41-39-9-4-7-13-45(39)57(47(41)29-37)49-27-34(31-56)28-50(51(49)43-11-3-6-12-44(43)52(53,54)55)58-46-14-8-5-10-40(46)42-26-24-38(30-48(42)58)36-21-17-33(2)18-22-36/h3-30H,1-2H3
InChIKeyLURHVVWDFGYSHS-UHFFFAOYSA-N
MW757.86 g/mol
LogP14.39
Rot. Bonds5

About 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386429) has the molecular formula C52H34F3N3 and a molecular weight of 757.86 g/mol. Its IUPAC name is 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386429
Molecular FormulaC52H34F3N3
Molecular Weight757.86 g/mol
Exact Mass757.27
IUPAC Name3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C52H34F3N3/c1-32-15-19-35(20-16-32)37-23-25-41-39-9-4-7-13-45(39)57(47(41)29-37)49-27-34(31-56)28-50(51(49)43-11-3-6-12-44(43)52(53,54)55)58-46-14-8-5-10-40(46)42-26-24-38(30-48(42)58)36-21-17-33(2)18-22-36/h3-30H,1-2H3
InChIKeyLURHVVWDFGYSHS-UHFFFAOYSA-N
XLogP14.39
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.86
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
CID 168764759
3,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386791
4-[4-cyano-2-(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 142414332
3,5-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414331
3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392783
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153303084

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386429) is 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4ccccc4C(F)(F)F)c3c2)cc1.
What is the InChIKey of 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LURHVVWDFGYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F3N3/c1-32-15-19-35(20-16-32)37-23-25-41-39-9-4-7-13-45(39)57(47(41)29-37)49-27-34(31-56)28-50(51(49)43-11-3-6-12-44(43)52(53,54)55)58-46-14-8-5-10-40(46)42-26-24-38(30-48(42)58)36-21-17-33(2)18-22-36/h3-30H,1-2H3.
What are the key properties of 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 757.86 g/mol, XLogP of 14.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).