3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile

C50H28N6 — CID 153486386

About 3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile

3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 153486386) has the molecular formula C50H28N6 and a molecular weight of 712.82 g/mol. Its IUPAC name is 3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
• PubChem CID: 153486386
• Molecular Formula: C50H28N6
• Molecular Weight: 712.82 g/mol
• Exact Mass: 712.24
• IUPAC Name: 3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cncc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4-c4cccc(C#N)c4)c3c2)cc1
• InChI: InChI=1S/C50H28N6/c1-53-39-21-17-35(18-22-39)37-20-24-43-41-10-3-5-12-45(41)56(47(43)27-37)49-31-54-30-48(50(49)38-8-6-7-33(25-38)29-52)55-44-11-4-2-9-40(44)42-23-19-36(26-46(42)55)34-15-13-32(28-51)14-16-34/h2-27,30-31H
• InChIKey: GDPNJGGXWUGYQI-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-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?

The IUPAC name of 3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 153486386) is 3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

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

The canonical SMILES for 3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cncc(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4-c4cccc(C#N)c4)c3c2)cc1.

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

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

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

3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]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-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 153486386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).