6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine

C48H34IrN4-2 — CID 171766354

About 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine

6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine (PubChem CID 171766354) has the molecular formula C48H34IrN4-2 and a molecular weight of 859.04 g/mol. Its IUPAC name is 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine
• PubChem CID: 171766354
• Molecular Formula: C48H34IrN4-2
• Molecular Weight: 859.04 g/mol
• Exact Mass: 859.24
• IUPAC Name: 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine
• SMILES: Cc1ccc(-c2cc3ncccc3c3ccc(-c4cccnc4)cc23)c(C)c1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C37H26N3.C11H8N.Ir/c1-24-13-15-30(25(2)37(24)28-9-5-8-27(20-28)35-12-3-4-18-39-35)34-22-36-32(11-7-19-40-36)31-16-14-26(21-33(31)34)29-10-6-17-38-23-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-7,9-23H,1-2H3;1-6,8-9H;/q2*-1
• InChIKey: GXBSTBUIWNRGFL-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	11.81
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-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine?

The IUPAC name of 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine (CID 171766354) is 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine.

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

The canonical SMILES for 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine is Cc1ccc(-c2cc3ncccc3c3ccc(-c4cccnc4)cc23)c(C)c1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is GXBSTBUIWNRGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N3.C11H8N.Ir/c1-24-13-15-30(25(2)37(24)28-9-5-8-27(20-28)35-12-3-4-18-39-35)34-22-36-32(11-7-19-40-36)31-16-14-26(21-33(31)34)29-10-6-17-38-23-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-7,9-23H,1-2H3;1-6,8-9H;/q2*-1;.

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

6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine has a molecular weight of 859.04 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 171766354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).