9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole

C53H33N5 — CID 155761350

About 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole

9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole (PubChem CID 155761350) has the molecular formula C53H33N5 and a molecular weight of 739.88 g/mol. Its IUPAC name is 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole.

Molecular Properties

• Compound Name: 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole
• PubChem CID: 155761350
• Molecular Formula: C53H33N5
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.27
• IUPAC Name: 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C53H33N5/c1-54-38-29-31-52-44(33-38)42-23-11-15-27-50(42)58(52)51-30-28-37(53-55-45(35-16-4-2-5-17-35)34-46(56-53)36-18-6-3-7-19-36)32-43(51)41-22-10-14-26-49(41)57-47-24-12-8-20-39(47)40-21-9-13-25-48(40)57/h2-34H
• InChIKey: VIZPOCYEBNOULI-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 40.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole?

The IUPAC name of 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole (CID 155761350) is 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole.

What is the SMILES notation for 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole?

The canonical SMILES for 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1ccccc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole?

The InChIKey is VIZPOCYEBNOULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5/c1-54-38-29-31-52-44(33-38)42-23-11-15-27-50(42)58(52)51-30-28-37(53-55-45(35-16-4-2-5-17-35)34-46(56-53)36-18-6-3-7-19-36)32-43(51)41-22-10-14-26-49(41)57-47-24-12-8-20-39(47)40-21-9-13-25-48(40)57/h2-34H.

What are the key properties of 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole?

9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole has a molecular weight of 739.88 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole is sourced from PubChem (CID 155761350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).