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

C56H37N5 — CID 155656815

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

3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (PubChem CID 155656815) has the molecular formula C56H37N5 and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 155656815
• Molecular Formula: C56H37N5
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.30
• IUPAC Name: 3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
• InChI: InChI=1S/C56H37N5/c1-36-26-37(2)28-44(27-36)41-24-25-54-50(31-41)47-22-10-11-23-53(47)61(54)55-48(42-19-12-14-38(29-42)35-57)32-45(33-49(55)43-20-13-21-46(30-43)58-3)56-59-51(39-15-6-4-7-16-39)34-52(60-56)40-17-8-5-9-18-40/h4-34H,1-2H3
• InChIKey: RTVVNAKXSYMTFY-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile (CID 155656815) is 3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.

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

The InChIKey is RTVVNAKXSYMTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5/c1-36-26-37(2)28-44(27-36)41-24-25-54-50(31-41)47-22-10-11-23-53(47)61(54)55-48(42-19-12-14-38(29-42)35-57)32-45(33-49(55)43-20-13-21-46(30-43)58-3)56-59-51(39-15-6-4-7-16-39)34-52(60-56)40-17-8-5-9-18-40/h4-34H,1-2H3.

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

3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 779.95 g/mol, XLogP of 14.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 155656815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).