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

C36H39IrN6O3 — CID 58401758

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

bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole (PubChem CID 58401758) has the molecular formula C36H39IrN6O3 and a molecular weight of 795.96 g/mol. Its IUPAC name is bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole.

Molecular Properties

• Compound Name: bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole
• PubChem CID: 58401758
• Molecular Formula: C36H39IrN6O3
• Molecular Weight: 795.96 g/mol
• Exact Mass: 796.27
• IUPAC Name: bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole
• SMILES: COc1ccc[c-]c1-c1ncn(C)c1C.Cc1c(-c2[c-]cccc2CO)ncn1C.Cc1c(-c2[c-]cccc2CO)ncn1C.[Ir+3]
• InChI: InChI=1S/3C12H13N2O.Ir/c1-9-12(13-8-14(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;/h4-5,7-8H,1-3H3;2*3-5,8,15H,7H2,1-2H3;/q3*-1;+3
• InChIKey: LKTGRQUWYQTYQG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 103.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	5.58
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 bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole?

The IUPAC name of bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole (CID 58401758) is bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole.

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

The canonical SMILES for bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole is COc1ccc[c-]c1-c1ncn(C)c1C.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+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole?

The InChIKey is LKTGRQUWYQTYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2O.Ir/c1-9-12(13-8-14(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;/h4-5,7-8H,1-3H3;2*3-5,8,15H,7H2,1-2H3;/q3*-1;+3.

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

bis([2-(1,5-dimethylimidazol-4-yl)benzene-3-id-1-yl]methanol);iridium(3+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole has a molecular weight of 795.96 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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+);4-(2-methoxybenzene-6-id-1-yl)-1,5-dimethylimidazole is sourced from PubChem (CID 58401758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).