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

C71H53F6N3 — CID 139402136

IUPAC2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)c2C#N)c(C)c1
InChIInChI=1S/C71H53F6N3/c1-39-9-18-53(43(5)27-39)47-13-23-64-58(31-47)59-32-48(54-19-10-40(2)28-44(54)6)14-24-65(59)79(64)68-35-51(57-22-17-52(70(72,73)74)37-63(57)71(75,76)77)36-69(62(68)38-78)80-66-25-15-49(55-20-11-41(3)29-45(55)7)33-60(66)61-34-50(16-26-67(61)80)56-21-12-42(4)30-46(56)8/h9-37H,1-8H3
InChIKeyXBGIFWXPDDGLGL-UHFFFAOYSA-N
MW1062.21 g/mol
LogP20.59
Rot. Bonds7

About 2,6-bis[3,6-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 (PubChem CID 139402136) has the molecular formula C71H53F6N3 and a molecular weight of 1062.21 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID139402136
Molecular FormulaC71H53F6N3
Molecular Weight1062.21 g/mol
Exact Mass1061.41
IUPAC Name2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)c2C#N)c(C)c1
InChIInChI=1S/C71H53F6N3/c1-39-9-18-53(43(5)27-39)47-13-23-64-58(31-47)59-32-48(54-19-10-40(2)28-44(54)6)14-24-65(59)79(64)68-35-51(57-22-17-52(70(72,73)74)37-63(57)71(75,76)77)36-69(62(68)38-78)80-66-25-15-49(55-20-11-41(3)29-45(55)7)33-60(66)61-34-50(16-26-67(61)80)56-21-12-42(4)30-46(56)8/h9-37H,1-8H3
InChIKeyXBGIFWXPDDGLGL-UHFFFAOYSA-N
XLogP20.59
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.21
LogP ≤ 520.59
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
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499304
2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 158815524
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-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295734
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386835
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153303040
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 134473598
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 139402136) is 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc(-n3c4ccc(-c5ccc(C)cc5C)cc4c4cc(-c5ccc(C)cc5C)ccc43)c2C#N)c(C)c1.
What is the InChIKey of 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XBGIFWXPDDGLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H53F6N3/c1-39-9-18-53(43(5)27-39)47-13-23-64-58(31-47)59-32-48(54-19-10-40(2)28-44(54)6)14-24-65(59)79(64)68-35-51(57-22-17-52(70(72,73)74)37-63(57)71(75,76)77)36-69(62(68)38-78)80-66-25-15-49(55-20-11-41(3)29-45(55)7)33-60(66)61-34-50(16-26-67(61)80)56-21-12-42(4)30-46(56)8/h9-37H,1-8H3.
What are the key properties of 2,6-bis[3,6-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 has a molecular weight of 1062.21 g/mol, XLogP of 20.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139402136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).