3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile

C50H28N6 — CID 153455428

About 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile

3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 153455428) has the molecular formula C50H28N6 and a molecular weight of 712.82 g/mol. Its IUPAC name is 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 153455428
• Molecular Formula: C50H28N6
• Molecular Weight: 712.82 g/mol
• Exact Mass: 712.24
• IUPAC Name: 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cnccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
• InChI: InChI=1S/C50H28N6/c1-53-38-19-15-35(16-20-38)37-18-22-48-42(28-37)39-6-2-4-8-45(39)55(48)47-21-12-33(30-52)26-41(47)44-31-54-25-24-50(44)56-46-9-5-3-7-40(46)43-27-36(17-23-49(43)56)34-13-10-32(29-51)11-14-34/h2-28,31H
• InChIKey: PEXZUGHAQNHLGU-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 74.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.82
LogP ≤ 5	12.57
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 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 153455428) is 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cnccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.

What is the InChIKey of 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is PEXZUGHAQNHLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6/c1-53-38-19-15-35(16-20-38)37-18-22-48-42(28-37)39-6-2-4-8-45(39)55(48)47-21-12-33(30-52)26-41(47)44-31-54-25-24-50(44)56-46-9-5-3-7-40(46)43-27-36(17-23-49(43)56)34-13-10-32(29-51)11-14-34/h2-28,31H.

What are the key properties of 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile?

3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 712.82 g/mol, XLogP of 12.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 153455428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).