3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile

C74H62F3N3 — CID 155377828

IUPAC3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2cc(C(F)(F)F)c(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)cc2-c2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C74H62F3N3/c1-40-24-44(5)70(45(6)25-40)54-16-20-64-59(33-54)60-34-55(71-46(7)26-41(2)27-47(71)8)17-21-65(60)79(64)68-38-63(74(75,76)77)69(37-58(68)53-15-13-14-52(32-53)39-78)80-66-22-18-56(72-48(9)28-42(3)29-49(72)10)35-61(66)62-36-57(19-23-67(62)80)73-50(11)30-43(4)31-51(73)12/h13-38H,1-12H3
InChIKeyDYGYALFILNTDKJ-UHFFFAOYSA-N
MW1050.32 g/mol
LogP20.81
Rot. Bonds7

About 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile

3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155377828) has the molecular formula C74H62F3N3 and a molecular weight of 1050.32 g/mol. Its IUPAC name is 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155377828
Molecular FormulaC74H62F3N3
Molecular Weight1050.32 g/mol
Exact Mass1049.49
IUPAC Name3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2cc(C(F)(F)F)c(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)cc2-c2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C74H62F3N3/c1-40-24-44(5)70(45(6)25-40)54-16-20-64-59(33-54)60-34-55(71-46(7)26-41(2)27-47(71)8)17-21-65(60)79(64)68-38-63(74(75,76)77)69(37-58(68)53-15-13-14-52(32-53)39-78)80-66-22-18-56(72-48(9)28-42(3)29-49(72)10)35-61(66)62-36-57(19-23-67(62)80)73-50(11)30-43(4)31-51(73)12/h13-38H,1-12H3
InChIKeyDYGYALFILNTDKJ-UHFFFAOYSA-N
XLogP20.81
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.32
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 142465777
3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 159791827
3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377959
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499504
3-[4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[4,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[5-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile;3-[4-[2-(3,5-dimethylphenyl)carbazol-9-yl]-2-methyl-5-[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 159918160
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871
2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381406
3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155647004
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499548
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377888

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 155377828) is 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)ccc2n3-c2cc(C(F)(F)F)c(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4cc(-c5c(C)cc(C)cc5C)ccc43)cc2-c2cccc(C#N)c2)c(C)c1.
What is the InChIKey of 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DYGYALFILNTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62F3N3/c1-40-24-44(5)70(45(6)25-40)54-16-20-64-59(33-54)60-34-55(71-46(7)26-41(2)27-47(71)8)17-21-65(60)79(64)68-38-63(74(75,76)77)69(37-58(68)53-15-13-14-52(32-53)39-78)80-66-22-18-56(72-48(9)28-42(3)29-49(72)10)35-61(66)62-36-57(19-23-67(62)80)73-50(11)30-43(4)31-51(73)12/h13-38H,1-12H3.
What are the key properties of 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1050.32 g/mol, XLogP of 20.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155377828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).