9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile

C53H31N7 — CID 155628253

About 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 155628253) has the molecular formula C53H31N7 and a molecular weight of 765.88 g/mol. Its IUPAC name is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 155628253
• Molecular Formula: C53H31N7
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.26
• IUPAC Name: 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3c2c2ccccc2n3-c2ccccc2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C53H31N7/c1-55-38-26-29-47-43(32-38)42-30-34(33-54)24-27-46(42)60(47)48-28-25-37(40-21-13-23-49-50(40)41-20-11-12-22-45(41)59(49)39-18-9-4-10-19-39)31-44(48)53-57-51(35-14-5-2-6-15-35)56-52(58-53)36-16-7-3-8-17-36/h2-32H
• InChIKey: ZJGPGUDLFKCTBW-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 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile (CID 155628253) is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile.

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

The canonical SMILES for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cccc3c2c2ccccc2n3-c2ccccc2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile?

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

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

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile 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 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155628253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).