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

C51H39IrN3-2 — CID 171766350

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

6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine (PubChem CID 171766350) has the molecular formula C51H39IrN3-2 and a molecular weight of 886.11 g/mol. Its IUPAC name is 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine
• PubChem CID: 171766350
• Molecular Formula: C51H39IrN3-2
• Molecular Weight: 886.11 g/mol
• Exact Mass: 886.28
• IUPAC Name: 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine
• SMILES: Cc1cnc(-c2[c-]ccc(-c3c(C)ccc(-c4cc5ncccc5c5ccc(-c6ccccc6)cc45)c3C)c2)cc1C.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C40H31N2.C11H8N.Ir/c1-25-15-17-33(28(4)40(25)32-13-8-12-31(21-32)38-20-26(2)27(3)24-42-38)37-23-39-35(14-9-19-41-39)34-18-16-30(22-36(34)37)29-10-6-5-7-11-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-24H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: FKYIOVNMLVAKFO-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.11
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine?

The IUPAC name of 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine (CID 171766350) is 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine.

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

The canonical SMILES for 6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine is Cc1cnc(-c2[c-]ccc(-c3c(C)ccc(-c4cc5ncccc5c5ccc(-c6ccccc6)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]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine?

The InChIKey is FKYIOVNMLVAKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N2.C11H8N.Ir/c1-25-15-17-33(28(4)40(25)32-13-8-12-31(21-32)38-20-26(2)27(3)24-42-38)37-23-39-35(14-9-19-41-39)34-18-16-30(22-36(34)37)29-10-6-5-7-11-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-24H,1-4H3;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]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine?

6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine has a molecular weight of 886.11 g/mol, XLogP of 13.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 171766350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).