6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine

C49H36IrN4-2 — CID 171766152

About 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine

6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine (PubChem CID 171766152) has the molecular formula C49H36IrN4-2 and a molecular weight of 873.07 g/mol. Its IUPAC name is 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine
• PubChem CID: 171766152
• Molecular Formula: C49H36IrN4-2
• Molecular Weight: 873.07 g/mol
• Exact Mass: 873.26
• IUPAC Name: 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine
• SMILES: Cc1cnc(-c2[c-]ccc(-c3cccc(-c4cc5ncccc5c5ccc(-c6ccccn6)cc45)c3C)c2)cc1C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C38H28N3.C11H8N.Ir/c1-24-19-37(41-23-25(24)2)28-10-6-9-27(20-28)30-11-7-12-31(26(30)3)35-22-38-33(13-8-18-40-38)32-16-15-29(21-34(32)35)36-14-4-5-17-39-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-23H,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: QUIZKMAWGVPGII-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.07
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine?

The IUPAC name of 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine (CID 171766152) is 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine.

What is the SMILES notation for 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine?

The canonical SMILES for 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine is Cc1cnc(-c2[c-]ccc(-c3cccc(-c4cc5ncccc5c5ccc(-c6ccccn6)cc45)c3C)c2)cc1C.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine?

The InChIKey is QUIZKMAWGVPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N3.C11H8N.Ir/c1-24-19-37(41-23-25(24)2)28-10-6-9-27(20-28)30-11-7-12-31(26(30)3)35-22-38-33(13-8-18-40-38)32-16-15-29(21-34(32)35)36-14-4-5-17-39-36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-23H,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine?

6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine has a molecular weight of 873.07 g/mol, XLogP of 12.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 171766152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).