4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C59H40N6 — CID 138555820

About 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 138555820) has the molecular formula C59H40N6 and a molecular weight of 833.01 g/mol. Its IUPAC name is 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 138555820
• Molecular Formula: C59H40N6
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.33
• IUPAC Name: 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C#N)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)c1
• InChI: InChI=1S/C59H40N6/c1-38-27-29-46(39(2)31-38)45-28-30-56-48(34-45)47-25-15-16-26-55(47)65(56)57-49(54-36-53(43-21-11-5-12-22-43)61-58(64-54)44-23-13-6-14-24-44)32-40(37-60)33-50(57)59-62-51(41-17-7-3-8-18-41)35-52(63-59)42-19-9-4-10-20-42/h3-36H,1-2H3
• InChIKey: CYLBHMOCRSPGKW-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 138555820) is 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

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

The canonical SMILES for 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C#N)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(C)c1.

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

The InChIKey is CYLBHMOCRSPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N6/c1-38-27-29-46(39(2)31-38)45-28-30-56-48(34-45)47-25-15-16-26-55(47)65(56)57-49(54-36-53(43-21-11-5-12-22-43)61-58(64-54)44-23-13-6-14-24-44)32-40(37-60)33-50(57)59-62-51(41-17-7-3-8-18-41)35-52(63-59)42-19-9-4-10-20-42/h3-36H,1-2H3.

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

4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 833.01 g/mol, XLogP of 14.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 138555820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).