iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)

C44H36IrN3O4 — CID 58388406

About iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)

iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine) (PubChem CID 58388406) has the molecular formula C44H36IrN3O4 and a molecular weight of 863.01 g/mol. Its IUPAC name is iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)
• PubChem CID: 58388406
• Molecular Formula: C44H36IrN3O4
• Molecular Weight: 863.01 g/mol
• Exact Mass: 863.23
• IUPAC Name: iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)
• SMILES: O=C(COC(=O)C1CC2C=CC1C2)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C22H20NO4.2C11H8N.Ir/c24-21(14-27-22(25)19-12-16-6-9-18(19)11-16)26-13-15-4-7-17(8-5-15)20-3-1-2-10-23-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,16,18-19H,11-14H2;2*1-6,8-9H;/q3*-1;+3
• InChIKey: QAWZEGSFSZGSTK-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 91.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.01
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)?

The IUPAC name of iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine) (CID 58388406) is iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine).

What is the SMILES notation for iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)?

The canonical SMILES for iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine) is O=C(COC(=O)C1CC2C=CC1C2)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)?

The InChIKey is QAWZEGSFSZGSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO4.2C11H8N.Ir/c24-21(14-27-22(25)19-12-16-6-9-18(19)11-16)26-13-15-4-7-17(8-5-15)20-3-1-2-10-23-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,16,18-19H,11-14H2;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine)?

iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine) has a molecular weight of 863.01 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylpyridine) is sourced from PubChem (CID 58388406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).