2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile

C62H36N6 — CID 165007791

About 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile

2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile (PubChem CID 165007791) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
• PubChem CID: 165007791
• Molecular Formula: C62H36N6
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.30
• IUPAC Name: 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C62H36N6/c1-64-59-58(39-35-36-57-48(37-39)47-27-11-12-28-50(47)65(57)40-19-3-2-4-20-40)49(38-63)60(66-51-29-13-5-21-41(51)42-22-6-14-30-52(42)66)62(68-55-33-17-9-25-45(55)46-26-10-18-34-56(46)68)61(59)67-53-31-15-7-23-43(53)44-24-8-16-32-54(44)67/h2-37H
• InChIKey: JXUQGPVRKNBSAH-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 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile?

The IUPAC name of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile (CID 165007791) is 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile.

What is the SMILES notation for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile?

The canonical SMILES for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile is [C-]#[N+]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile?

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

What are the key properties of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile?

2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)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 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile is sourced from PubChem (CID 165007791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).