iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C50H38IrN3O2 — CID 58388451

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

iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58388451) has the molecular formula C50H38IrN3O2 and a molecular weight of 905.09 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 58388451
• Molecular Formula: C50H38IrN3O2
• Molecular Weight: 905.09 g/mol
• Exact Mass: 905.26
• IUPAC Name: iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
• InChI: InChI=1S/C20H18NO2.2C15H10N.Ir/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-7,9-10,15,17-18H,11-13H2;2*1-6,8-11H;/q3*-1;+3
• InChIKey: WUPQSVZACGVDJH-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.09
LogP ≤ 5	11.21
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 iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58388451) is iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

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

The canonical SMILES for iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.

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

The InChIKey is WUPQSVZACGVDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO2.2C15H10N.Ir/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-7,9-10,15,17-18H,11-13H2;2*1-6,8-11H;/q3*-1;+3.

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

iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 905.09 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58388451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).