dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)

C42H30Cu2N2O12 — CID 139063361

IUPACdicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)
SMILESO=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].c1ccncc1.c1ccncc1
InChIInChI=1S/4C8H6O3.2C5H5N.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;;/h4*1-5H,(H,10,11);2*1-5H;;/q;;;;;;2*+2/p-4
InChIKeyQWYMAARLKZEKEX-UHFFFAOYSA-J
MW881.80 g/mol
LogP0.63
Rot. Bonds8

About dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)

dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine) (PubChem CID 139063361) has the molecular formula C42H30Cu2N2O12 and a molecular weight of 881.80 g/mol. Its IUPAC name is dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine).

Molecular Properties

Compound Namedicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)
PubChem CID139063361
Molecular FormulaC42H30Cu2N2O12
Molecular Weight881.80 g/mol
Exact Mass880.04
IUPAC Namedicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)
SMILESO=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].c1ccncc1.c1ccncc1
InChIInChI=1S/4C8H6O3.2C5H5N.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;;/h4*1-5H,(H,10,11);2*1-5H;;/q;;;;;;2*+2/p-4
InChIKeyQWYMAARLKZEKEX-UHFFFAOYSA-J
XLogP0.63
TPSA254.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.80
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)?
The IUPAC name of dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine) (CID 139063361) is dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine).
What is the SMILES notation for dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)?
The canonical SMILES for dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine) is 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].c1ccncc1.c1ccncc1.
What is the InChIKey of dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)?
The InChIKey is QWYMAARLKZEKEX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H6O3.2C5H5N.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;;/h4*1-5H,(H,10,11);2*1-5H;;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine)?
dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine) has a molecular weight of 881.80 g/mol, XLogP of 0.63, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(2-oxo-2-phenylacetate);bis(pyridine) is sourced from PubChem (CID 139063361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).