dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate

C43H36Cu2N4O12 — CID 139056948

About dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate

dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate (PubChem CID 139056948) has the molecular formula C43H36Cu2N4O12 and a molecular weight of 927.87 g/mol. Its IUPAC name is dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate.

Molecular Properties

• Compound Name: dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate
• PubChem CID: 139056948
• Molecular Formula: C43H36Cu2N4O12
• Molecular Weight: 927.87 g/mol
• Exact Mass: 926.09
• IUPAC Name: dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate
• SMILES: CC(=O)Oc1ccccc1C(=O)O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C10H8N2.C9H8O4.2C7H6O3.2Cu.2H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-6(10)13-8-5-3-2-4-7(8)9(11)12;2*8-6-4-2-1-3-5(6)7(9)10;;;;/h2*1-8H;2-5H,1H3,(H,11,12);2*1-4,8H,(H,9,10);;;2*1H2/q;;;;;2*+2;;/p-4
• InChIKey: NMGZKLWKPWDYPT-UHFFFAOYSA-J
• XLogP: 2.19
• TPSA: 304.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.87
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate?

The IUPAC name of dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate (CID 139056948) is dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate.

What is the SMILES notation for dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate?

The canonical SMILES for dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate is CC(=O)Oc1ccccc1C(=O)O.O.O.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;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate?

The InChIKey is NMGZKLWKPWDYPT-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.C9H8O4.2C7H6O3.2Cu.2H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-6(10)13-8-5-3-2-4-7(8)9(11)12;2*8-6-4-2-1-3-5(6)7(9)10;;;;/h2*1-8H;2-5H,1H3,(H,11,12);2*1-4,8H,(H,9,10);;;2*1H2/q;;;;;2*+2;;/p-4.

What are the key properties of dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate?

dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate has a molecular weight of 927.87 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate is sourced from PubChem (CID 139056948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).