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

C62H35N7 — CID 155656677

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

2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 155656677) has the molecular formula C62H35N7 and a molecular weight of 878.01 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
• PubChem CID: 155656677
• Molecular Formula: C62H35N7
• Molecular Weight: 878.01 g/mol
• Exact Mass: 877.30
• IUPAC Name: 2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2c(-c3ccccc3C#N)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c1
• InChI: InChI=1S/C62H35N7/c1-66-50-23-13-22-44(31-50)46-27-29-60-54(33-46)53-32-45(43-21-12-14-40(30-43)37-63)26-28-59(53)69(60)61-55(51-24-10-8-19-47(51)38-64)34-49(35-56(61)52-25-11-9-20-48(52)39-65)58-36-57(41-15-4-2-5-16-41)67-62(68-58)42-17-6-3-7-18-42/h2-36H
• InChIKey: FENSLHGSBCJCKJ-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 106.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.01
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 155656677) is 2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

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

The canonical SMILES for 2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2c(-c3ccccc3C#N)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c1.

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

The InChIKey is FENSLHGSBCJCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35N7/c1-66-50-23-13-22-44(31-50)46-27-29-60-54(33-46)53-32-45(43-21-12-14-40(30-43)37-63)26-28-59(53)69(60)61-55(51-24-10-8-19-47(51)38-64)34-49(35-56(61)52-25-11-9-20-48(52)39-65)58-36-57(41-15-4-2-5-16-41)67-62(68-58)42-17-6-3-7-18-42/h2-36H.

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

2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 878.01 g/mol, XLogP of 15.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 155656677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).