copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol

C61H74CuN4O5 — CID 139155077

About copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol

copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol (PubChem CID 139155077) has the molecular formula C61H74CuN4O5 and a molecular weight of 1006.83 g/mol. Its IUPAC name is copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol.

Molecular Properties

• Compound Name: copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol
• PubChem CID: 139155077
• Molecular Formula: C61H74CuN4O5
• Molecular Weight: 1006.83 g/mol
• Exact Mass: 1005.50
• IUPAC Name: copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol
• SMILES: CC(C)(C)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c([O-])c(C(C)(C)C)c1.CO.CO.CO.[Cu+2]
• InChI: InChI=1S/2C29H32N2O.3CH4O.Cu/c2*1-28(2,3)21-17-22(26(32)23(18-21)29(4,5)6)27-30-24(19-13-9-7-10-14-19)25(31-27)20-15-11-8-12-16-20;3*1-2;/h2*7-18,32H,1-6H3,(H,30,31);3*2H,1H3;/q;;;;;+2/p-2
• InChIKey: SCWILSVQWMJQHU-UHFFFAOYSA-L
• XLogP: 12.98
• TPSA: 164.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.83
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?

The IUPAC name of copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol (CID 139155077) is copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol.

What is the SMILES notation for copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?

The canonical SMILES for copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol is CC(C)(C)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c([O-])c(C(C)(C)C)c1.CO.CO.CO.[Cu+2].

What is the InChIKey of copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?

The InChIKey is SCWILSVQWMJQHU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H32N2O.3CH4O.Cu/c2*1-28(2,3)21-17-22(26(32)23(18-21)29(4,5)6)27-30-24(19-13-9-7-10-14-19)25(31-27)20-15-11-8-12-16-20;3*1-2;/h2*7-18,32H,1-6H3,(H,30,31);3*2H,1H3;/q;;;;;+2/p-2.

What are the key properties of copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol?

copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol has a molecular weight of 1006.83 g/mol, XLogP of 12.98, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for copper;bis(2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenolate);methanol is sourced from PubChem (CID 139155077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).