9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole

C53H34N4 — CID 140922395

About 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole (PubChem CID 140922395) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole
• PubChem CID: 140922395
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)c4)cc32)c1
• InChI: InChI=1S/C53H34N4/c1-54-48-26-13-11-24-45(48)42-31-43(50-35-49(37-18-7-3-8-19-37)55-53(56-50)38-20-9-4-10-21-38)33-44(32-42)57-51-27-14-12-25-46(51)47-29-28-41(34-52(47)57)40-23-15-22-39(30-40)36-16-5-2-6-17-36/h2-35H
• InChIKey: PFWLXGCJYSBAAU-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 35.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole?

The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole (CID 140922395) is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole.

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

The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)c4)cc32)c1.

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

The InChIKey is PFWLXGCJYSBAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-54-48-26-13-11-24-45(48)42-31-43(50-35-49(37-18-7-3-8-19-37)55-53(56-50)38-20-9-4-10-21-38)33-44(32-42)57-51-27-14-12-25-46(51)47-29-28-41(34-52(47)57)40-23-15-22-39(30-40)36-16-5-2-6-17-36/h2-35H.

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

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole has a molecular weight of 726.88 g/mol, XLogP of 14.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole is sourced from PubChem (CID 140922395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).