9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole

C60H36N6 — CID 155761293

About 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole

9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole (PubChem CID 155761293) has the molecular formula C60H36N6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole
• PubChem CID: 155761293
• Molecular Formula: C60H36N6
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.30
• IUPAC Name: 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c([N+]#[C-])c1
• InChI: InChI=1S/C60H36N6/c1-61-43-31-33-44(53(37-43)62-2)41-30-34-58-50(35-41)48-24-12-16-28-57(48)66(58)59-36-42(52-38-51(39-17-5-3-6-18-39)63-60(64-52)40-19-7-4-8-20-40)29-32-49(59)47-23-11-15-27-56(47)65-54-25-13-9-21-45(54)46-22-10-14-26-55(46)65/h3-38H
• InChIKey: BUDWWBRFVDJNAX-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 44.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	16.11
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)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole?

The IUPAC name of 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole (CID 155761293) is 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole.

What is the SMILES notation for 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole?

The canonical SMILES for 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c([N+]#[C-])c1.

What is the InChIKey of 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole?

The InChIKey is BUDWWBRFVDJNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6/c1-61-43-31-33-44(53(37-43)62-2)41-30-34-58-50(35-41)48-24-12-16-28-57(48)66(58)59-36-42(52-38-51(39-17-5-3-6-18-39)63-60(64-52)40-19-7-4-8-20-40)29-32-49(59)47-23-11-15-27-56(47)65-54-25-13-9-21-45(54)46-22-10-14-26-55(46)65/h3-38H.

What are the key properties of 9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole?

9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole has a molecular weight of 840.99 g/mol, XLogP of 16.11, 7 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)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole is sourced from PubChem (CID 155761293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).