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

C77H60F3N3 — CID 159719809

IUPAC3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)ccc2-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C77H60F3N3/c1-44-24-45(2)29-59(28-44)54-12-20-71-67(38-54)68-39-55(60-30-46(3)25-47(4)31-60)13-21-72(68)82(71)75-37-53(43-81)10-17-65(75)66-18-11-58(64-19-16-63(36-52(64)9)77(78,79)80)42-76(66)83-73-22-14-56(61-32-48(5)26-49(6)33-61)40-69(73)70-41-57(15-23-74(70)83)62-34-50(7)27-51(8)35-62/h10-42H,1-9H3
InChIKeyLQMCEEMEJBWPEB-UHFFFAOYSA-N
MW1084.34 g/mol
LogP21.55
Rot. Bonds8

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

3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 159719809) has the molecular formula C77H60F3N3 and a molecular weight of 1084.34 g/mol. Its IUPAC name is 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID159719809
Molecular FormulaC77H60F3N3
Molecular Weight1084.34 g/mol
Exact Mass1083.47
IUPAC Name3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)ccc2-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C77H60F3N3/c1-44-24-45(2)29-59(28-44)54-12-20-71-67(38-54)68-39-55(60-30-46(3)25-47(4)31-60)13-21-72(68)82(71)75-37-53(43-81)10-17-65(75)66-18-11-58(64-19-16-63(36-52(64)9)77(78,79)80)42-76(66)83-73-22-14-56(61-32-48(5)26-49(6)33-61)40-69(73)70-41-57(15-23-74(70)83)62-34-50(7)27-51(8)35-62/h10-42H,1-9H3
InChIKeyLQMCEEMEJBWPEB-UHFFFAOYSA-N
XLogP21.55
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.34
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile with MolForge

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Related Compounds

3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499580
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173
3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499309
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 160546418
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
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 138499454
3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525972
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499308
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834
4-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499206
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 157240447
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526121

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 159719809) is 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(C#N)ccc2-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.
What is the InChIKey of 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is LQMCEEMEJBWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60F3N3/c1-44-24-45(2)29-59(28-44)54-12-20-71-67(38-54)68-39-55(60-30-46(3)25-47(4)31-60)13-21-72(68)82(71)75-37-53(43-81)10-17-65(75)66-18-11-58(64-19-16-63(36-52(64)9)77(78,79)80)42-76(66)83-73-22-14-56(61-32-48(5)26-49(6)33-61)40-69(73)70-41-57(15-23-74(70)83)62-34-50(7)27-51(8)35-62/h10-42H,1-9H3.
What are the key properties of 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 1084.34 g/mol, XLogP of 21.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 159719809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).