4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol

C36H39IrN6O6 — CID 58401526

About 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol

4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol (PubChem CID 58401526) has the molecular formula C36H39IrN6O6 and a molecular weight of 843.96 g/mol. Its IUPAC name is 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol.

Molecular Properties

• Compound Name: 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol
• PubChem CID: 58401526
• Molecular Formula: C36H39IrN6O6
• Molecular Weight: 843.96 g/mol
• Exact Mass: 844.26
• IUPAC Name: 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol
• SMILES: COc1c[c-]c(-c2cn(C)cn2)c(CO)c1.COc1c[c-]c(-c2cn(C)cn2)c(OC)c1.Cn1cnc(-c2[c-]cc(CO)cc2CO)c1.[Ir+3]
• InChI: InChI=1S/3C12H13N2O2.Ir/c1-14-7-11(13-8-14)10-5-4-9(15-2)6-12(10)16-3;1-14-6-12(13-8-14)11-4-3-10(16-2)5-9(11)7-15;1-14-5-12(13-8-14)11-3-2-9(6-15)4-10(11)7-16;/h4,6-8H,1-3H3;3,5-6,8,15H,7H2,1-2H3;2,4-5,8,15-16H,6-7H2,1H3;/q3*-1;+3
• InChIKey: YQVACBUFSQCXCN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol?

The IUPAC name of 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol (CID 58401526) is 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol.

What is the SMILES notation for 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol?

The canonical SMILES for 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol is COc1c[c-]c(-c2cn(C)cn2)c(CO)c1.COc1c[c-]c(-c2cn(C)cn2)c(OC)c1.Cn1cnc(-c2[c-]cc(CO)cc2CO)c1.[Ir+3].

What is the InChIKey of 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol?

The InChIKey is YQVACBUFSQCXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2O2.Ir/c1-14-7-11(13-8-14)10-5-4-9(15-2)6-12(10)16-3;1-14-6-12(13-8-14)11-4-3-10(16-2)5-9(11)7-15;1-14-5-12(13-8-14)11-3-2-9(6-15)4-10(11)7-16;/h4,6-8H,1-3H3;3,5-6,8,15H,7H2,1-2H3;2,4-5,8,15-16H,6-7H2,1H3;/q3*-1;+3.

What are the key properties of 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol?

4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol has a molecular weight of 843.96 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole;[3-(hydroxymethyl)-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol;iridium(3+);[5-methoxy-2-(1-methylimidazol-4-yl)benzene-3-id-1-yl]methanol is sourced from PubChem (CID 58401526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).