iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine

C31H22IrN5O2 — CID 140597836

About iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine

iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine (PubChem CID 140597836) has the molecular formula C31H22IrN5O2 and a molecular weight of 688.77 g/mol. Its IUPAC name is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine
• PubChem CID: 140597836
• Molecular Formula: C31H22IrN5O2
• Molecular Weight: 688.77 g/mol
• Exact Mass: 689.14
• IUPAC Name: iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine
• SMILES: Cc1cc(-c2cccc(Oc3[c-]c(Oc4ccccn4)ccc3)n2)[n-]n1.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C20H14N4O2.C11H8N.Ir/c1-14-12-18(24-23-14)17-8-5-10-20(22-17)26-16-7-4-6-15(13-16)25-19-9-2-3-11-21-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-12H,1H3;1-6,8-9H;/q-2;-1;+3
• InChIKey: IGTFZZNJOWQGBI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 84.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine?

The IUPAC name of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine (CID 140597836) is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine.

What is the SMILES notation for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine?

The canonical SMILES for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine is Cc1cc(-c2cccc(Oc3[c-]c(Oc4ccccn4)ccc3)n2)[n-]n1.[Ir+3].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine?

The InChIKey is IGTFZZNJOWQGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2.C11H8N.Ir/c1-14-12-18(24-23-14)17-8-5-10-20(22-17)26-16-7-4-6-15(13-16)25-19-9-2-3-11-21-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-12H,1H3;1-6,8-9H;/q-2;-1;+3.

What are the key properties of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine?

iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine has a molecular weight of 688.77 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxypyridine;2-phenylpyridine is sourced from PubChem (CID 140597836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).