dicopper;ethanol;tetrakis(4-iodobenzoate)

C32H28Cu2I4O10 — CID 139196839

IUPACdicopper;ethanol;tetrakis(4-iodobenzoate)
SMILESCCO.CCO.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5IO2.2C2H6O.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;2*1-2-3;;/h4*1-4H,(H,9,10);2*3H,2H2,1H3;;/q;;;;;;2*+2/p-4
InChIKeyRAFQHULWYYLDMU-UHFFFAOYSA-J
MW1207.27 g/mol
LogP2.61
Rot. Bonds4

About dicopper;ethanol;tetrakis(4-iodobenzoate)

dicopper;ethanol;tetrakis(4-iodobenzoate) (PubChem CID 139196839) has the molecular formula C32H28Cu2I4O10 and a molecular weight of 1207.27 g/mol. Its IUPAC name is dicopper;ethanol;tetrakis(4-iodobenzoate).

Molecular Properties

Compound Namedicopper;ethanol;tetrakis(4-iodobenzoate)
PubChem CID139196839
Molecular FormulaC32H28Cu2I4O10
Molecular Weight1207.27 g/mol
Exact Mass1205.65
IUPAC Namedicopper;ethanol;tetrakis(4-iodobenzoate)
SMILESCCO.CCO.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5IO2.2C2H6O.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;2*1-2-3;;/h4*1-4H,(H,9,10);2*3H,2H2,1H3;;/q;;;;;;2*+2/p-4
InChIKeyRAFQHULWYYLDMU-UHFFFAOYSA-J
XLogP2.61
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001207.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Dicopper;tetrakis(2-fluorobenzoate);bis(2-fluorobenzoic acid)
CID 139036983
Tetrakis(mu-4-ethylbenzoato-kappa^2^O:O')bis[(4-ethylbenzoic acid-kappaO)copper(II)]
CID 139074858
Tetra-mu-benzoato-kappa^8^O:O'-bis[(benzoic acid-kappaO)nickel(II)]
CID 139077656
Tetrakis(mu-2-methylbenzoato-kappa^2^O:O')bis[(methanol-kappaO)copper(II)]
CID 139078733
Tetra-mu-2-methylbenzoato-kappa^8^O:O'-bis[(ethanol-kappaO)copper(II)]
CID 139082214
Methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate
CID 139092651
Dicopper;methylsulfinylmethane;tetrabenzoate
CID 139113899
Oxolane;bis(ruthenium(2+));tetrabenzoate
CID 139130503
Dicopper;benzoic acid;tetrabenzoate
CID 139170978
Dicopper;tetrakis(2-iodobenzoate);methanol
CID 139183211
dicopper;bis(N,N-dimethylformamide);tetrakis(3-iodobenzoate)
CID 139194735
Dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)
CID 139194736

Frequently Asked Questions

What is the IUPAC name of dicopper;ethanol;tetrakis(4-iodobenzoate)?
The IUPAC name of dicopper;ethanol;tetrakis(4-iodobenzoate) (CID 139196839) is dicopper;ethanol;tetrakis(4-iodobenzoate).
What is the SMILES notation for dicopper;ethanol;tetrakis(4-iodobenzoate)?
The canonical SMILES for dicopper;ethanol;tetrakis(4-iodobenzoate) is CCO.CCO.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;ethanol;tetrakis(4-iodobenzoate)?
The InChIKey is RAFQHULWYYLDMU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5IO2.2C2H6O.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;2*1-2-3;;/h4*1-4H,(H,9,10);2*3H,2H2,1H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;ethanol;tetrakis(4-iodobenzoate)?
dicopper;ethanol;tetrakis(4-iodobenzoate) has a molecular weight of 1207.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;ethanol;tetrakis(4-iodobenzoate) is sourced from PubChem (CID 139196839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).