Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate

C₄₄H₃₂Cl₂Cu₂N₆O₁₂ — CID 139203679

About Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate

Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate (PubChem CID 139203679) has the molecular formula C₄₄H₃₂Cl₂Cu₂N₆O₁₂ and a molecular weight of 1034.77 g/mol. Its IUPAC name is dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate.

Molecular Properties

• Compound Name: Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate
• PubChem CID: 139203679
• Molecular Formula: C₄₄H₃₂Cl₂Cu₂N₆O₁₂
• Molecular Weight: 1034.77 g/mol
• Exact Mass: 1032.00
• IUPAC Name: dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate
• SMILES: O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/2C15H11N3.2C7H6O2.2ClHO4.2Cu/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h2*1-11H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
• InChIKey: PUACEWNIFNMXAU-UHFFFAOYSA-J
• XLogP: -3.01
• TPSA: 342.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.77
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?

The IUPAC name of Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate (CID 139203679) is dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate.

What is the SMILES notation for Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?

The canonical SMILES for Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?

The InChIKey is PUACEWNIFNMXAU-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H11N3.2C7H6O2.2ClHO4.2Cu/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*8-7(9)6-4-2-1-3-5-6;2*2-1(3,4)5;;/h2*1-11H;2*1-5H,(H,8,9);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4.

What are the key properties of Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate?

Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate has a molecular weight of 1034.77 g/mol, XLogP of -3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate is sourced from PubChem (CID 139203679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139203679 — identifiers, structure, computed properties (public domain)

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