9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole

C48H31N3 — CID 140922445

About 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole

9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole (PubChem CID 140922445) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole
• PubChem CID: 140922445
• Molecular Formula: C48H31N3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.25
• IUPAC Name: 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2cccc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)c4)cc32)c1
• InChI: InChI=1S/C48H31N3/c1-49-46-22-10-8-20-41(46)38-29-39(45-24-13-23-44(50-45)34-16-6-3-7-17-34)31-40(30-38)51-47-25-11-9-21-42(47)43-27-26-37(32-48(43)51)36-19-12-18-35(28-36)33-14-4-2-5-15-33/h2-32H
• InChIKey: VDBVDJMWQGTVBO-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 22.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole?

The IUPAC name of 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole (CID 140922445) is 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole.

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

The canonical SMILES for 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2cccc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc(-c4cccc(-c5ccccc5)c4)cc32)c1.

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

The InChIKey is VDBVDJMWQGTVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-49-46-22-10-8-20-41(46)38-29-39(45-24-13-23-44(50-45)34-16-6-3-7-17-34)31-40(30-38)51-47-25-11-9-21-42(47)43-27-26-37(32-48(43)51)36-19-12-18-35(28-36)33-14-4-2-5-15-33/h2-32H.

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

9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole has a molecular weight of 649.80 g/mol, XLogP of 13.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole is sourced from PubChem (CID 140922445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).