iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)

C33H33IrN6O3 — CID 58401323

About iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)

iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) (PubChem CID 58401323) has the molecular formula C33H33IrN6O3 and a molecular weight of 753.88 g/mol. Its IUPAC name is iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol).

Molecular Properties

• Compound Name: iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)
• PubChem CID: 58401323
• Molecular Formula: C33H33IrN6O3
• Molecular Weight: 753.88 g/mol
• Exact Mass: 754.22
• IUPAC Name: iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)
• SMILES: COc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cccc1CO.Cn1ccnc1-c1[c-]cccc1CO.[Ir+3]
• InChI: InChI=1S/3C11H11N2O.Ir/c1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;2*1-13-7-6-12-11(13)10-5-3-2-4-9(10)8-14;/h3-4,6-8H,1-2H3;2*2-4,6-7,14H,8H2,1H3;/q3*-1;+3
• InChIKey: PPBRJNZWBOFANW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 103.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.88
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

The IUPAC name of iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) (CID 58401323) is iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol).

What is the SMILES notation for iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

The canonical SMILES for iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) is COc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cccc1CO.Cn1ccnc1-c1[c-]cccc1CO.[Ir+3].

What is the InChIKey of iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

The InChIKey is PPBRJNZWBOFANW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H11N2O.Ir/c1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;2*1-13-7-6-12-11(13)10-5-3-2-4-9(10)8-14;/h3-4,6-8H,1-2H3;2*2-4,6-7,14H,8H2,1H3;/q3*-1;+3.

What are the key properties of iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol)?

iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) has a molecular weight of 753.88 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis([2-(1-methylimidazol-2-yl)benzene-3-id-1-yl]methanol) is sourced from PubChem (CID 58401323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).