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

C56H37N5 — CID 155447550

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

3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (PubChem CID 155447550) has the molecular formula C56H37N5 and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
• PubChem CID: 155447550
• Molecular Formula: C56H37N5
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.30
• IUPAC Name: 3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
• SMILES: Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1
• InChI: InChI=1S/C56H37N5/c1-36-25-37(2)27-45(26-36)42-23-24-54-50(30-42)47-21-9-10-22-53(47)61(54)55-48(43-19-11-13-38(28-43)34-57)31-46(32-49(55)44-20-12-14-39(29-44)35-58)56-59-51(40-15-5-3-6-16-40)33-52(60-56)41-17-7-4-8-18-41/h3-33H,1-2H3
• InChIKey: CXQQEZLZMYIZQN-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 78.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (CID 155447550) is 3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1.

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

The InChIKey is CXQQEZLZMYIZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5/c1-36-25-37(2)27-45(26-36)42-23-24-54-50(30-42)47-21-9-10-22-53(47)61(54)55-48(43-19-11-13-38(28-43)34-57)31-46(32-49(55)44-20-12-14-39(29-44)35-58)56-59-51(40-15-5-3-6-16-40)33-52(60-56)41-17-7-4-8-18-41/h3-33H,1-2H3.

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

3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile has a molecular weight of 779.95 g/mol, XLogP of 13.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155447550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).