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

C56H34F3N5 — CID 161043116

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

2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile (PubChem CID 161043116) has the molecular formula C56H34F3N5 and a molecular weight of 833.92 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 161043116
• Molecular Formula: C56H34F3N5
• Molecular Weight: 833.92 g/mol
• Exact Mass: 833.28
• IUPAC Name: 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C56H34F3N5/c1-35-24-26-44(49(28-35)56(57,58)59)38-25-27-53-46(29-38)45-22-12-13-23-52(45)64(53)54-47(42-20-10-8-18-39(42)33-60)30-41(31-48(54)43-21-11-9-19-40(43)34-61)55-62-50(36-14-4-2-5-15-36)32-51(63-55)37-16-6-3-7-17-37/h2-32H,1H3
• InChIKey: GIIJUTSUXUGBQX-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 78.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.92
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile (CID 161043116) is 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c(C(F)(F)F)c1.

What is the InChIKey of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?

The InChIKey is GIIJUTSUXUGBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F3N5/c1-35-24-26-44(49(28-35)56(57,58)59)38-25-27-53-46(29-38)45-22-12-13-23-52(45)64(53)54-47(42-20-10-8-18-39(42)33-60)30-41(31-48(54)43-21-11-9-19-40(43)34-61)55-62-50(36-14-4-2-5-15-36)32-51(63-55)37-16-6-3-7-17-37/h2-32H,1H3.

What are the key properties of 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?

2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 833.92 g/mol, XLogP of 14.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 161043116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).