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

C77H57F6N3 — CID 138499504

About 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

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 (PubChem CID 138499504) has the molecular formula C77H57F6N3 and a molecular weight of 1138.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138499504
• Molecular Formula: C77H57F6N3
• Molecular Weight: 1138.31 g/mol
• Exact Mass: 1137.45
• IUPAC Name: 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
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(C#N)ccc2-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c(C)c1
• InChI: InChI=1S/C77H57F6N3/c1-43-12-22-57(47(5)32-43)52-18-28-69-63(37-52)64-38-53(58-23-13-44(2)33-48(58)6)19-29-70(64)85(69)73-36-51(42-84)16-26-61(73)62-27-17-56(75-67(76(78,79)80)10-9-11-68(75)77(81,82)83)41-74(62)86-71-30-20-54(59-24-14-45(3)34-49(59)7)39-65(71)66-40-55(21-31-72(66)86)60-25-15-46(4)35-50(60)8/h9-41H,1-8H3
• InChIKey: VWDFMWBUNBBJDG-UHFFFAOYSA-N
• XLogP: 22.26
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.31
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4C)ccc2n3-c2cc(C#N)ccc2-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)cc2-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4ccc(C)cc4C)ccc32)c(C)c1.

What is the InChIKey of 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?

The InChIKey is VWDFMWBUNBBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H57F6N3/c1-43-12-22-57(47(5)32-43)52-18-28-69-63(37-52)64-38-53(58-23-13-44(2)33-48(58)6)19-29-70(64)85(69)73-36-51(42-84)16-26-61(73)62-27-17-56(75-67(76(78,79)80)10-9-11-68(75)77(81,82)83)41-74(62)86-71-30-20-54(59-24-14-45(3)34-49(59)7)39-65(71)66-40-55(21-31-72(66)86)60-25-15-46(4)35-50(60)8/h9-41H,1-8H3.

What are the key properties of 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?

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 has a molecular weight of 1138.31 g/mol, XLogP of 22.26, 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(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 is sourced from PubChem (CID 138499504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).