dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)

C50H40Cu2N2O12 — CID 139063362

IUPACdicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)
SMILESCc1cccnc1.Cc1cccnc1.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].c1ccccc1
InChIInChI=1S/4C8H6O3.2C6H7N.C6H6.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-6-3-2-4-7-5-6;1-2-4-6-5-3-1;;/h4*1-5H,(H,10,11);2*2-5H,1H3;1-6H;;/q;;;;;;;2*+2/p-4
InChIKeyNCZHDAAQNZGUNS-UHFFFAOYSA-J
MW987.96 g/mol
LogP2.94
Rot. Bonds8

About dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)

dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate) (PubChem CID 139063362) has the molecular formula C50H40Cu2N2O12 and a molecular weight of 987.96 g/mol. Its IUPAC name is dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate).

Molecular Properties

Compound Namedicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)
PubChem CID139063362
Molecular FormulaC50H40Cu2N2O12
Molecular Weight987.96 g/mol
Exact Mass986.12
IUPAC Namedicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)
SMILESCc1cccnc1.Cc1cccnc1.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].c1ccccc1
InChIInChI=1S/4C8H6O3.2C6H7N.C6H6.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-6-3-2-4-7-5-6;1-2-4-6-5-3-1;;/h4*1-5H,(H,10,11);2*2-5H,1H3;1-6H;;/q;;;;;;;2*+2/p-4
InChIKeyNCZHDAAQNZGUNS-UHFFFAOYSA-J
XLogP2.94
TPSA254.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.96
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
CID 139048284
Tetrakis(mu-benzoato-kappa^2^O:O)bis{[4-(dimethylamino)pyridine-kappaN^1^]copper(II)}
CID 139060226
Dicopper;bis(3-methylpyridine);tetrabenzoate
CID 139063115
Dicopper;bis(4-methylquinoline);tetrabenzoate
CID 139063116
Tetrakis(mu-benzoylformato-O,O')-bis(pyridine) dicopper(II)
CID 139063361
Tetralis(mu-benzoylformato-O,O')-bis(4-picoline)dicopper(II)
CID 139063363
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
CID 139065170
trans-bis(alpha-benzyldibenzoylmethanato)di(pyridine)nickel(II)
CID 139068934
Di-mu-benzoato-bis[benzoatodipyridinemanganese(II)]
CID 139070751
Tetrakis(mu-benzoato-kappa^2^O:O')bis(4-ethylpyridine-kappaN)dicopper(II)
CID 139071170
Tetra-mu-benzoato-bis[(6-methylquinoline)copper(II)]
CID 139074820
Tetrakis(mu-2-chlorobenzoato-kappa^2^O:O')bis[(4-vinylpyridine-kappaN)copper(II)]
CID 139075336

Frequently Asked Questions

What is the IUPAC name of dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
The IUPAC name of dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate) (CID 139063362) is dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate).
What is the SMILES notation for dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
The canonical SMILES for dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate) is Cc1cccnc1.Cc1cccnc1.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].c1ccccc1.
What is the InChIKey of dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
The InChIKey is NCZHDAAQNZGUNS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H6O3.2C6H7N.C6H6.2Cu/c4*9-7(8(10)11)6-4-2-1-3-5-6;2*1-6-3-2-4-7-5-6;1-2-4-6-5-3-1;;/h4*1-5H,(H,10,11);2*2-5H,1H3;1-6H;;/q;;;;;;;2*+2/p-4.
What are the key properties of dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate)?
dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate) has a molecular weight of 987.96 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;benzene;bis(3-methylpyridine);tetrakis(2-oxo-2-phenylacetate) is sourced from PubChem (CID 139063362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).