dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)

C34H28Cu2I4O10 — CID 139196837

IUPACdicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.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/4C7H5IO2.2C3H6O.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;2*1-3(2)4;;/h4*1-4H,(H,9,10);2*1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyFUGRBBHPEXIBHK-UHFFFAOYSA-J
MW1231.30 g/mol
LogP3.80
Rot. Bonds4

About dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)

dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one) (PubChem CID 139196837) has the molecular formula C34H28Cu2I4O10 and a molecular weight of 1231.30 g/mol. Its IUPAC name is dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one).

Molecular Properties

Compound Namedicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)
PubChem CID139196837
Molecular FormulaC34H28Cu2I4O10
Molecular Weight1231.30 g/mol
Exact Mass1229.65
IUPAC Namedicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.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/4C7H5IO2.2C3H6O.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;2*1-3(2)4;;/h4*1-4H,(H,9,10);2*1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyFUGRBBHPEXIBHK-UHFFFAOYSA-J
XLogP3.80
TPSA194.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001231.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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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
3-Methyl-2-phenyliodoniobenzoate
CID 139092653
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;tetrakis(4-iodobenzoate);bis(propan-2-one)?
The IUPAC name of dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one) (CID 139196837) is dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one).
What is the SMILES notation for dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)?
The canonical SMILES for dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one) is CC(C)=O.CC(C)=O.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;tetrakis(4-iodobenzoate);bis(propan-2-one)?
The InChIKey is FUGRBBHPEXIBHK-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5IO2.2C3H6O.2Cu/c4*8-6-3-1-5(2-4-6)7(9)10;2*1-3(2)4;;/h4*1-4H,(H,9,10);2*1-2H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)?
dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one) has a molecular weight of 1231.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one) is sourced from PubChem (CID 139196837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).