bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium

C36H40IrN6O3+ — CID 58401784

About bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium

bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium (PubChem CID 58401784) has the molecular formula C36H40IrN6O3+ and a molecular weight of 796.97 g/mol. Its IUPAC name is bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium.

Molecular Properties

• Compound Name: bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium
• PubChem CID: 58401784
• Molecular Formula: C36H40IrN6O3+
• Molecular Weight: 796.97 g/mol
• Exact Mass: 797.28
• IUPAC Name: bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium
• SMILES: COc1ccc[c-]c1C1=[N+](C)C(C)C=N1.Cc1c(-c2[c-]cccc2CO)ncn1C.Cc1c(-c2[c-]cccc2CO)ncn1C.[Ir+3]
• InChI: InChI=1S/C12H14N2O.2C12H13N2O.Ir/c1-9-8-13-12(14(9)2)10-6-4-5-7-11(10)15-3;2*1-9-12(13-8-14(9)2)11-6-4-3-5-10(11)7-15;/h4-5,7-9H,1-3H3;2*3-5,8,15H,7H2,1-2H3;/q;2*-1;+3
• InChIKey: SKLVMRVNPHKVKW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium?

The IUPAC name of bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium (CID 58401784) is bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium.

What is the SMILES notation for bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium?

The canonical SMILES for bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium is COc1ccc[c-]c1C1=[N+](C)C(C)C=N1.Cc1c(-c2[c-]cccc2CO)ncn1C.Cc1c(-c2[c-]cccc2CO)ncn1C.[Ir+3].

What is the InChIKey of bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium?

The InChIKey is SKLVMRVNPHKVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.2C12H13N2O.Ir/c1-9-8-13-12(14(9)2)10-6-4-5-7-11(10)15-3;2*1-9-12(13-8-14(9)2)11-6-4-3-5-10(11)7-15;/h4-5,7-9H,1-3H3;2*3-5,8,15H,7H2,1-2H3;/q;2*-1;+3.

What are the key properties of bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium?

bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium has a molecular weight of 796.97 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-3,4-dimethyl-4H-imidazol-3-ium is sourced from PubChem (CID 58401784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).