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

C36H39IrN6O6 — CID 59661701

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

bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol (PubChem CID 59661701) has the molecular formula C36H39IrN6O6 and a molecular weight of 843.96 g/mol. Its IUPAC name is bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol.

Molecular Properties

• Compound Name: bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol
• PubChem CID: 59661701
• Molecular Formula: C36H39IrN6O6
• Molecular Weight: 843.96 g/mol
• Exact Mass: 844.26
• IUPAC Name: bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol
• SMILES: COc1c[c-]c(-c2cn(C)cn2)c(OC)c1.COc1c[c-]c(-c2cn(C)cn2)c(OC)c1.COc1cc(CO)c[c-]c1-c1cn(C)cn1.[Ir+3]
• InChI: InChI=1S/3C12H13N2O2.Ir/c2*1-14-7-11(13-8-14)10-5-4-9(15-2)6-12(10)16-3;1-14-6-11(13-8-14)10-4-3-9(7-15)5-12(10)16-2;/h2*4,6-8H,1-3H3;3,5-6,8,15H,7H2,1-2H3;/q3*-1;+3
• InChIKey: SYNPQEMQGMWUBY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 119.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
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 bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol?

The IUPAC name of bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol (CID 59661701) is bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol.

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

The canonical SMILES for bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol is COc1c[c-]c(-c2cn(C)cn2)c(OC)c1.COc1c[c-]c(-c2cn(C)cn2)c(OC)c1.COc1cc(CO)c[c-]c1-c1cn(C)cn1.[Ir+3].

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

The InChIKey is SYNPQEMQGMWUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13N2O2.Ir/c2*1-14-7-11(13-8-14)10-5-4-9(15-2)6-12(10)16-3;1-14-6-11(13-8-14)10-4-3-9(7-15)5-12(10)16-2;/h2*4,6-8H,1-3H3;3,5-6,8,15H,7H2,1-2H3;/q3*-1;+3.

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

bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol has a molecular weight of 843.96 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazole);iridium(3+);[3-methoxy-4-(1-methylimidazol-4-yl)benzene-5-id-1-yl]methanol is sourced from PubChem (CID 59661701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).