copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)

C64H60CuN6O12 — CID 135874456

About copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)

copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate) (PubChem CID 135874456) has the molecular formula C64H60CuN6O12 and a molecular weight of 1168.76 g/mol. Its IUPAC name is copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate).

Molecular Properties

• Compound Name: copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)
• PubChem CID: 135874456
• Molecular Formula: C64H60CuN6O12
• Molecular Weight: 1168.76 g/mol
• Exact Mass: 1167.36
• IUPAC Name: copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)
• SMILES: COc1cc(/C=C/C([O-])=C/C(/C=C/c2ccc(O)c(OC)c2)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.COc1cc(/C=C/C([O-])=C/C(/C=C/c2ccc(O)c(OC)c2)=N\c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.[Cu+2]
• InChI: InChI=1S/2C32H31N3O6.Cu/c2*1-21-31(32(39)35(34(21)2)25-8-6-5-7-9-25)33-24(14-10-22-12-16-27(37)29(18-22)40-3)20-26(36)15-11-23-13-17-28(38)30(19-23)41-4;/h2*5-20,36-38H,1-4H3;/q;;+2/p-2/b14-10+,15-11+,26-20-,33-24+;14-10+,15-11+,26-20-,33-24-
• InChIKey: MIJSDKHJCFXFMU-UXMXHKOXSA-L
• XLogP: 9.31
• TPSA: 242.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.76
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)?

The IUPAC name of copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate) (CID 135874456) is copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate).

What is the SMILES notation for copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)?

The canonical SMILES for copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate) is COc1cc(/C=C/C([O-])=C/C(/C=C/c2ccc(O)c(OC)c2)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.COc1cc(/C=C/C([O-])=C/C(/C=C/c2ccc(O)c(OC)c2)=N\c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.[Cu+2].

What is the InChIKey of copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)?

The InChIKey is MIJSDKHJCFXFMU-UXMXHKOXSA-L. The full InChI is InChI=1S/2C32H31N3O6.Cu/c2*1-21-31(32(39)35(34(21)2)25-8-6-5-7-9-25)33-24(14-10-22-12-16-27(37)29(18-22)40-3)20-26(36)15-11-23-13-17-28(38)30(19-23)41-4;/h2*5-20,36-38H,1-4H3;/q;;+2/p-2/b14-10+,15-11+,26-20-,33-24+;14-10+,15-11+,26-20-,33-24-;.

What are the key properties of copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)?

copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate) has a molecular weight of 1168.76 g/mol, XLogP of 9.31, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate) is sourced from PubChem (CID 135874456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).