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

C55H32N6 — CID 155656586

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

2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 155656586) has the molecular formula C55H32N6 and a molecular weight of 776.90 g/mol. Its IUPAC name is 2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 155656586
• Molecular Formula: C55H32N6
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.27
• IUPAC Name: 2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1
• InChI: InChI=1S/C55H32N6/c1-58-44-22-13-21-40(29-44)48-32-43(51-33-50(37-15-4-2-5-16-37)59-55(60-51)38-17-6-3-7-18-38)31-47(39-20-12-14-36(28-39)34-56)54(48)61-52-25-11-10-24-46(52)49-30-41(26-27-53(49)61)45-23-9-8-19-42(45)35-57/h2-33H
• InChIKey: SQIIDASUZXJFKO-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 82.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile (CID 155656586) is 2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1.

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

The InChIKey is SQIIDASUZXJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6/c1-58-44-22-13-21-40(29-44)48-32-43(51-33-50(37-15-4-2-5-16-37)59-55(60-51)38-17-6-3-7-18-38)31-47(39-20-12-14-36(28-39)34-56)54(48)61-52-25-11-10-24-46(52)49-30-41(26-27-53(49)61)45-23-9-8-19-42(45)35-57/h2-33H.

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

2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 776.90 g/mol, XLogP of 13.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155656586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).