azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H30IrN3O4-5 — CID 58388418

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

azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58388418) has the molecular formula C24H30IrN3O4-5 and a molecular weight of 616.74 g/mol. Its IUPAC name is azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 58388418
• Molecular Formula: C24H30IrN3O4-5
• Molecular Weight: 616.74 g/mol
• Exact Mass: 617.19
• IUPAC Name: azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: O=C(COC(=O)C1CC2C=CC1C2)OCc1c[c-]c(-c2ccccn2)cc1.[CH3-].[CH3-].[Ir].[NH2-].[NH2-]
• InChI: InChI=1S/C22H20NO4.2CH3.Ir.2H2N/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;;;;;/h1-7,9-10,16,18-19H,11-14H2;2*1H3;;2*1H2/q3*-1;;2*-1
• InChIKey: NBMQXCYVYIVGQF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 132.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58388418) is azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

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

The canonical SMILES for azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)OCc1c[c-]c(-c2ccccn2)cc1.[CH3-].[CH3-].[Ir].[NH2-].[NH2-].

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

The InChIKey is NBMQXCYVYIVGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO4.2CH3.Ir.2H2N/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;;;;;/h1-7,9-10,16,18-19H,11-14H2;2*1H3;;2*1H2/q3*-1;;2*-1.

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

azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 616.74 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azanide;carbanide;iridium;[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58388418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).