dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)

C26H20Cu2N4O12 — CID 139128777

IUPACdicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)
SMILESO=C([O-])C(O)(O)C(=O)[O-].O=C([O-])C(O)(O)C(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C3H4O6.2Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*4-1(5)3(8,9)2(6)7;;/h2*1-8H;2*8-9H,(H,4,5)(H,6,7);;/q;;;;2*+2/p-4
InChIKeyQJHKNCREMWYQPS-UHFFFAOYSA-J
MW707.55 g/mol
LogP-5.38
Rot. Bonds6

About dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)

dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine) (PubChem CID 139128777) has the molecular formula C26H20Cu2N4O12 and a molecular weight of 707.55 g/mol. Its IUPAC name is dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Namedicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)
PubChem CID139128777
Molecular FormulaC26H20Cu2N4O12
Molecular Weight707.55 g/mol
Exact Mass705.97
IUPAC Namedicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)
SMILESO=C([O-])C(O)(O)C(=O)[O-].O=C([O-])C(O)(O)C(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.2C3H4O6.2Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*4-1(5)3(8,9)2(6)7;;/h2*1-8H;2*8-9H,(H,4,5)(H,6,7);;/q;;;;2*+2/p-4
InChIKeyQJHKNCREMWYQPS-UHFFFAOYSA-J
XLogP-5.38
TPSA293.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.55
LogP ≤ 5-5.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)?
The IUPAC name of dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine) (CID 139128777) is dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine) is O=C([O-])C(O)(O)C(=O)[O-].O=C([O-])C(O)(O)C(=O)[O-].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)?
The InChIKey is QJHKNCREMWYQPS-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.2C3H4O6.2Cu/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*4-1(5)3(8,9)2(6)7;;/h2*1-8H;2*8-9H,(H,4,5)(H,6,7);;/q;;;;2*+2/p-4.
What are the key properties of dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine)?
dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine) has a molecular weight of 707.55 g/mol, XLogP of -5.38, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2,2-dihydroxypropanedioate);bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139128777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).