2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

C53H31N7 — CID 140731437

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (PubChem CID 140731437) has the molecular formula C53H31N7 and a molecular weight of 765.88 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 140731437
• Molecular Formula: C53H31N7
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.26
• IUPAC Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)cc1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
• InChI: InChI=1S/C53H31N7/c1-55-45-32-42(53-57-51(34-15-5-2-6-16-34)56-52(58-53)35-17-7-3-8-18-35)38(33-54)31-50(45)60-47-24-14-12-22-41(47)44-30-37(26-28-49(44)60)36-25-27-48-43(29-36)40-21-11-13-23-46(40)59(48)39-19-9-4-10-20-39/h2-32H
• InChIKey: BEMJCJHSCDVYLG-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 76.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.88
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (CID 140731437) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)cc1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The InChIKey is BEMJCJHSCDVYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N7/c1-55-45-32-42(53-57-51(34-15-5-2-6-16-34)56-52(58-53)35-17-7-3-8-18-35)38(33-54)31-50(45)60-47-24-14-12-22-41(47)44-30-37(26-28-49(44)60)36-25-27-48-43(29-36)40-21-11-13-23-46(40)59(48)39-19-9-4-10-20-39/h2-32H.

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile has a molecular weight of 765.88 g/mol, XLogP of 13.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 140731437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).