dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)

C44H34Cu2N2O12 — CID 139063363

IUPACdicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)
SMILESCc1ccncc1.Cc1ccncc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C8H6O3.2C6H7N.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-6-2-4-7-5-3-6;;/h4*1-5H,(H,10,11);2*2-5H,1H3;;/q;;;;;;2*+2/p-4
InChIKeySHBMXIHXTKVBSB-UHFFFAOYSA-J
MW909.85 g/mol
LogP1.25
Rot. Bonds8

About dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)

dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate) (PubChem CID 139063363) has the molecular formula C44H34Cu2N2O12 and a molecular weight of 909.85 g/mol. Its IUPAC name is dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate).

Molecular Properties

Compound Namedicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)
PubChem CID139063363
Molecular FormulaC44H34Cu2N2O12
Molecular Weight909.85 g/mol
Exact Mass908.07
IUPAC Namedicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)
SMILESCc1ccncc1.Cc1ccncc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C8H6O3.2C6H7N.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-6-2-4-7-5-3-6;;/h4*1-5H,(H,10,11);2*2-5H,1H3;;/q;;;;;;2*+2/p-4
InChIKeySHBMXIHXTKVBSB-UHFFFAOYSA-J
XLogP1.25
TPSA254.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.85
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate) with MolForge

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

Launch Full Analysis

Related Compounds

copper;bis(4-methylpyridine);diacetate
CID 139057295
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
potassium;hydrogen carbonate;toluene
CID 174871430
hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(pyridine-4-carboxylate);hexakis(titanium(4+));toluene
CID 139114225
acetic acid;iron;tris(4-methylpyridine);hydrate
CID 44661385
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione bromide
CID 86754555
ethane;4-methylpyridine
CID 54305436

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
The IUPAC name of dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate) (CID 139063363) is dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate).
What is the SMILES notation for dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
The canonical SMILES for dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate) is Cc1ccncc1.Cc1ccncc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.O=C([O-])C(=O)c1ccccc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
The InChIKey is SHBMXIHXTKVBSB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H6O3.2C6H7N.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-6-2-4-7-5-3-6;;/h4*1-5H,(H,10,11);2*2-5H,1H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate) has a molecular weight of 909.85 g/mol, XLogP of 1.25, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-methylpyridine);tetrakis(2-oxo-2-phenylacetate) is sourced from PubChem (CID 139063363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).