Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate

C₅₈H₄₄Cu₂N₈O₄ — CID 139175503

About Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate

Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate (PubChem CID 139175503) has the molecular formula C₅₈H₄₄Cu₂N₈O₄ and a molecular weight of 1044.13 g/mol. Its IUPAC name is dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate.

Molecular Properties

• Compound Name: Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate
• PubChem CID: 139175503
• Molecular Formula: C₅₈H₄₄Cu₂N₈O₄
• Molecular Weight: 1044.13 g/mol
• Exact Mass: 1042.21
• IUPAC Name: dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate
• SMILES: [Cu+2].[Cu+2].[O-]c1ccccc1-c1ccn(Cc2ccc(Cn3ccc(-c4ccccc4[O-])n3)cc2)n1.[O-]c1ccccc1-c1ccn(Cc2cccc(-c3cccc(Cn4ccc(-c5ccccc5[O-])n4)c3)c2)n1
• InChI: InChI=1S/C32H26N4O2.C26H22N4O2.2Cu/c37-31-13-3-1-11-27(31)29-15-17-35(33-29)21-23-7-5-9-25(19-23)26-10-6-8-24(20-26)22-36-18-16-30(34-36)28-12-2-4-14-32(28)38;31-25-7-3-1-5-21(25)23-13-15-29(27-23)17-19-9-11-20(12-10-19)18-30-16-14-24(28-30)22-6-2-4-8-26(22)32;;/h1-20,37-38H,21-22H2;1-16,31-32H,17-18H2;;/q;;2*+2/p-4
• InChIKey: INNWMHHKRQIBEO-UHFFFAOYSA-J
• XLogP: 8.98
• TPSA: 163.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.13
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate?

The IUPAC name of Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate (CID 139175503) is dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate.

What is the SMILES notation for Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate?

The canonical SMILES for Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate is [Cu+2].[Cu+2].[O-]c1ccccc1-c1ccn(Cc2ccc(Cn3ccc(-c4ccccc4[O-])n3)cc2)n1.[O-]c1ccccc1-c1ccn(Cc2cccc(-c3cccc(Cn4ccc(-c5ccccc5[O-])n4)c3)c2)n1.

What is the InChIKey of Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate?

The InChIKey is INNWMHHKRQIBEO-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H26N4O2.C26H22N4O2.2Cu/c37-31-13-3-1-11-27(31)29-15-17-35(33-29)21-23-7-5-9-25(19-23)26-10-6-8-24(20-26)22-36-18-16-30(34-36)28-12-2-4-14-32(28)38;31-25-7-3-1-5-21(25)23-13-15-29(27-23)17-19-9-11-20(12-10-19)18-30-16-14-24(28-30)22-6-2-4-8-26(22)32;;/h1-20,37-38H,21-22H2;1-16,31-32H,17-18H2;;/q;;2*+2/p-4.

What are the key properties of Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate?

Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate has a molecular weight of 1044.13 g/mol, XLogP of 8.98, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Dicopper;2-[1-[[4-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]methyl]pyrazol-3-yl]phenolate;2-[1-[[3-[3-[[3-(2-oxidophenyl)pyrazol-1-yl]methyl]phenyl]phenyl]methyl]pyrazol-3-yl]phenolate is sourced from PubChem (CID 139175503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139175503 — identifiers, structure, computed properties (public domain)

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