iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine

C38H27Ir2N4-2 — CID 140709821

About iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine

iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine (PubChem CID 140709821) has the molecular formula C38H27Ir2N4-2 and a molecular weight of 924.10 g/mol. Its IUPAC name is iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine.

Molecular Properties

• Compound Name: iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine
• PubChem CID: 140709821
• Molecular Formula: C38H27Ir2N4-2
• Molecular Weight: 924.10 g/mol
• Exact Mass: 925.15
• IUPAC Name: iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine
• SMILES: [Ir+3].[Ir].[c-]1cc(-c2ccccn2)[c-]cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1C=CC=C[N-]1
• InChI: InChI=1S/C16H10N2.C11H9N.C11H8N.2Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,10-12H;1-6,8-9,11H;1-6,8-9H;;/q2*-2;-1;;+3
• InChIKey: ZSCRIZMBCLATIJ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.10
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine?

The IUPAC name of iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine (CID 140709821) is iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine.

What is the SMILES notation for iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine?

The canonical SMILES for iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine is [Ir+3].[Ir].[c-]1cc(-c2ccccn2)[c-]cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1C=CC=C[N-]1.

What is the InChIKey of iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine?

The InChIKey is ZSCRIZMBCLATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2.C11H9N.C11H8N.2Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,10-12H;1-6,8-9,11H;1-6,8-9H;;/q2*-2;-1;;+3.

What are the key properties of iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine?

iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine has a molecular weight of 924.10 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine is sourced from PubChem (CID 140709821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).