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

C54H38F3N3 — CID 137386835

IUPAC2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7C)cc65)c4C#N)c3c2)c(C)c1
InChIInChI=1S/C54H38F3N3/c1-32-17-21-39(34(3)25-32)36-19-23-44-42-12-6-9-15-48(42)59(50(44)27-36)52-29-38(41-11-5-8-14-47(41)54(55,56)57)30-53(46(52)31-58)60-49-16-10-7-13-43(49)45-24-20-37(28-51(45)60)40-22-18-33(2)26-35(40)4/h5-30H,1-4H3
InChIKeyUMKLPANMHXZZSB-UHFFFAOYSA-N
MW785.91 g/mol
LogP15.01
Rot. Bonds5

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

2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386835) has the molecular formula C54H38F3N3 and a molecular weight of 785.91 g/mol. Its IUPAC name is 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386835
Molecular FormulaC54H38F3N3
Molecular Weight785.91 g/mol
Exact Mass785.30
IUPAC Name2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7C)cc65)c4C#N)c3c2)c(C)c1
InChIInChI=1S/C54H38F3N3/c1-32-17-21-39(34(3)25-32)36-19-23-44-42-12-6-9-15-48(42)59(50(44)27-36)52-29-38(41-11-5-8-14-47(41)54(55,56)57)30-53(46(52)31-58)60-49-16-10-7-13-43(49)45-24-20-37(28-51(45)60)40-22-18-33(2)26-35(40)4/h5-30H,1-4H3
InChIKeyUMKLPANMHXZZSB-UHFFFAOYSA-N
XLogP15.01
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.91
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157403628
2,6-bis(2,7-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[3-(2,7-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-2,7-dimethylcarbazole
CID 159646569
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386832
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 161454396
2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402136
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
2,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386425
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
2-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2-cyanophenyl)benzonitrile
CID 134300208

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386835) is 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5ccccc5C(F)(F)F)cc(-n5c6ccccc6c6ccc(-c7ccc(C)cc7C)cc65)c4C#N)c3c2)c(C)c1.
What is the InChIKey of 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UMKLPANMHXZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F3N3/c1-32-17-21-39(34(3)25-32)36-19-23-44-42-12-6-9-15-48(42)59(50(44)27-36)52-29-38(41-11-5-8-14-47(41)54(55,56)57)30-53(46(52)31-58)60-49-16-10-7-13-43(49)45-24-20-37(28-51(45)60)40-22-18-33(2)26-35(40)4/h5-30H,1-4H3.
What are the key properties of 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 785.91 g/mol, XLogP of 15.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).