Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)

C₄₈H₃₆Cu₂N₄O₁₂ — CID 139066999

About Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)

Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine) (PubChem CID 139066999) has the molecular formula C₄₈H₃₆Cu₂N₄O₁₂ and a molecular weight of 987.92 g/mol. Its IUPAC name is dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine).

Molecular Properties

• Compound Name: Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
• PubChem CID: 139066999
• Molecular Formula: C₄₈H₃₆Cu₂N₄O₁₂
• Molecular Weight: 987.92 g/mol
• Exact Mass: 986.09
• IUPAC Name: dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
• SMILES: O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C10H8N2.4C7H6O3.2Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-8H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4
• InChIKey: MMLUFNYCZHPMEV-UHFFFAOYSA-J
• XLogP: 4.71
• TPSA: 293.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.92
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)?

The IUPAC name of Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine) (CID 139066999) is dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine).

What is the SMILES notation for Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)?

The canonical SMILES for Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine) is O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)?

The InChIKey is MMLUFNYCZHPMEV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.4C7H6O3.2Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*1-8H;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4.

What are the key properties of Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)?

Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine) has a molecular weight of 987.92 g/mol, XLogP of 4.71, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139066999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139066999 — identifiers, structure, computed properties (public domain)

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