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

C55H35N5 — CID 155447455

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

3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 155447455) has the molecular formula C55H35N5 and a molecular weight of 765.92 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 155447455
• Molecular Formula: C55H35N5
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.29
• IUPAC Name: 3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)cc1
• InChI: InChI=1S/C55H35N5/c1-36-22-24-39(25-23-36)42-26-27-53-49(30-42)46-20-8-9-21-52(46)60(53)54-47(43-18-10-12-37(28-43)34-56)31-45(32-48(54)44-19-11-13-38(29-44)35-57)55-58-50(40-14-4-2-5-15-40)33-51(59-55)41-16-6-3-7-17-41/h2-33H,1H3
• InChIKey: KKLABKAABDORTQ-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 78.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile (CID 155447455) is 3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)cc1.

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

The InChIKey is KKLABKAABDORTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5/c1-36-22-24-39(25-23-36)42-26-27-53-49(30-42)46-20-8-9-21-52(46)60(53)54-47(43-18-10-12-37(28-43)34-56)31-45(32-48(54)44-19-11-13-38(29-44)35-57)55-58-50(40-14-4-2-5-15-40)33-51(59-55)41-16-6-3-7-17-41/h2-33H,1H3.

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

3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 765.92 g/mol, XLogP of 13.63, 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)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 155447455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).