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

C60H36N6 — CID 155647013

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

4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile (PubChem CID 155647013) has the molecular formula C60H36N6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
• PubChem CID: 155647013
• Molecular Formula: C60H36N6
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.30
• IUPAC Name: 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1
• InChI: InChI=1S/C60H36N6/c1-62-45-20-12-19-41(33-45)48-37-59(65-55-27-10-8-21-46(55)49-34-42(29-31-57(49)65)53-25-13-23-51(63-53)39-15-4-2-5-16-39)44(38-61)36-60(48)66-56-28-11-9-22-47(56)50-35-43(30-32-58(50)66)54-26-14-24-52(64-54)40-17-6-3-7-18-40/h2-37H
• InChIKey: NNTTXBBWXSEMDF-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 63.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	15.43
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 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile (CID 155647013) is 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(-c6ccccc6)n5)ccc43)c(C#N)cc2-n2c3ccccc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1.

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

The InChIKey is NNTTXBBWXSEMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6/c1-62-45-20-12-19-41(33-45)48-37-59(65-55-27-10-8-21-46(55)49-34-42(29-31-57(49)65)53-25-13-23-51(63-53)39-15-4-2-5-16-39)44(38-61)36-60(48)66-56-28-11-9-22-47(56)50-35-43(30-32-58(50)66)54-26-14-24-52(64-54)40-17-6-3-7-18-40/h2-37H.

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

4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile has a molecular weight of 840.99 g/mol, XLogP of 15.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-isocyanophenyl)-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 155647013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).