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

C52H32N6 — CID 140846724

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

2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 140846724) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 140846724
• Molecular Formula: C52H32N6
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.27
• IUPAC Name: 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(C)nc(C)c5)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4C#N)c3c2)c1
• InChI: InChI=1S/C52H32N6/c1-32-22-39(23-33(2)56-32)40-28-51(57-47-16-6-4-14-42(47)44-20-18-37(26-49(44)57)35-11-8-10-34(24-35)30-53)46(31-54)52(29-40)58-48-17-7-5-15-43(48)45-21-19-38(27-50(45)58)36-12-9-13-41(25-36)55-3/h4-29H,1-2H3
• InChIKey: CZDTVDRFCNSCBF-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 74.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	13.19
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-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 140846724) is 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(C)nc(C)c5)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4C#N)c3c2)c1.

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

The InChIKey is CZDTVDRFCNSCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-32-22-39(23-33(2)56-32)40-28-51(57-47-16-6-4-14-42(47)44-20-18-37(26-49(44)57)35-11-8-10-34(24-35)30-53)46(31-54)52(29-40)58-48-17-7-5-15-43(48)45-21-19-38(27-50(45)58)36-12-9-13-41(25-36)55-3/h4-29H,1-2H3.

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

2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 740.87 g/mol, XLogP of 13.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 140846724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).