2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

C67H45F3N4 — CID 153303040

IUPAC2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c2C#N)cc1
InChIInChI=1S/C67H45F3N4/c1-40-5-14-45(15-6-40)49-22-27-61-55(32-49)56-33-50(46-16-7-41(2)8-17-46)23-28-62(56)73(61)65-36-53(54-26-13-44(38-71)31-60(54)67(68,69)70)37-66(59(65)39-72)74-63-29-24-51(47-18-9-42(3)10-19-47)34-57(63)58-35-52(25-30-64(58)74)48-20-11-43(4)12-21-48/h5-37H,1-4H3
InChIKeyORSOPQKAZIDWEZ-UHFFFAOYSA-N
MW963.12 g/mol
LogP18.21
Rot. Bonds7

About 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile

2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153303040) has the molecular formula C67H45F3N4 and a molecular weight of 963.12 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153303040
Molecular FormulaC67H45F3N4
Molecular Weight963.12 g/mol
Exact Mass962.36
IUPAC Name2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c2C#N)cc1
InChIInChI=1S/C67H45F3N4/c1-40-5-14-45(15-6-40)49-22-27-61-55(32-49)56-33-50(46-16-7-41(2)8-17-46)23-28-62(56)73(61)65-36-53(54-26-13-44(38-71)31-60(54)67(68,69)70)37-66(59(65)39-72)74-63-29-24-51(47-18-9-42(3)10-19-47)34-57(63)58-35-52(25-30-64(58)74)48-20-11-43(4)12-21-48/h5-37H,1-4H3
InChIKeyORSOPQKAZIDWEZ-UHFFFAOYSA-N
XLogP18.21
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.12
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 142414228
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386832
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402136
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302970
2,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302809
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
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
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609088
4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137393080

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (CID 153303040) is 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3ccc(C#N)cc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5)cc4c4cc(-c5ccc(C)cc5)ccc43)c2C#N)cc1.
What is the InChIKey of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ORSOPQKAZIDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F3N4/c1-40-5-14-45(15-6-40)49-22-27-61-55(32-49)56-33-50(46-16-7-41(2)8-17-46)23-28-62(56)73(61)65-36-53(54-26-13-44(38-71)31-60(54)67(68,69)70)37-66(59(65)39-72)74-63-29-24-51(47-18-9-42(3)10-19-47)34-57(63)58-35-52(25-30-64(58)74)48-20-11-43(4)12-21-48/h5-37H,1-4H3.
What are the key properties of 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 963.12 g/mol, XLogP of 18.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153303040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).