3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile

C62H36N6 — CID 140793792

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

3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile (PubChem CID 140793792) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile.

Molecular Properties

• Compound Name: 3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile
• PubChem CID: 140793792
• Molecular Formula: C62H36N6
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.30
• IUPAC Name: 3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1c(C#N)ccc(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C62H36N6/c1-64-48-35-37-58(66-51-28-12-4-20-42(51)43-21-5-13-29-52(43)66)62(68-55-32-16-8-24-46(55)47-25-9-17-33-56(47)68)60(48)59-39(38-63)34-36-57(65-49-26-10-2-18-40(49)41-19-3-11-27-50(41)65)61(59)67-53-30-14-6-22-44(53)45-23-7-15-31-54(45)67/h2-37H
• InChIKey: YNAXBXVJPBBXOX-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	16.16
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-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile?

The IUPAC name of 3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile (CID 140793792) is 3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile.

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

The canonical SMILES for 3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1c(C#N)ccc(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is YNAXBXVJPBBXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6/c1-64-48-35-37-58(66-51-28-12-4-20-42(51)43-21-5-13-29-52(43)66)62(68-55-32-16-8-24-46(55)47-25-9-17-33-56(47)68)60(48)59-39(38-63)34-36-57(65-49-26-10-2-18-40(49)41-19-3-11-27-50(41)65)61(59)67-53-30-14-6-22-44(53)45-23-7-15-31-54(45)67/h2-37H.

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

3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile has a molecular weight of 865.01 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile is sourced from PubChem (CID 140793792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).