dicopper;tetrakis(3-iodobenzoate);methanol

C32H32Cu2I4O12 — CID 139196835

IUPACdicopper;tetrakis(3-iodobenzoate);methanol
SMILESCO.CO.CO.CO.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5IO2.4CH4O.2Cu/c4*8-6-3-1-2-5(4-6)7(9)10;4*1-2;;/h4*1-4H,(H,9,10);4*2H,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeyHUOZHLNVTRYYIP-UHFFFAOYSA-J
MW1243.30 g/mol
LogP1.05
Rot. Bonds4

About dicopper;tetrakis(3-iodobenzoate);methanol

dicopper;tetrakis(3-iodobenzoate);methanol (PubChem CID 139196835) has the molecular formula C32H32Cu2I4O12 and a molecular weight of 1243.30 g/mol. Its IUPAC name is dicopper;tetrakis(3-iodobenzoate);methanol.

Molecular Properties

Compound Namedicopper;tetrakis(3-iodobenzoate);methanol
PubChem CID139196835
Molecular FormulaC32H32Cu2I4O12
Molecular Weight1243.30 g/mol
Exact Mass1241.67
IUPAC Namedicopper;tetrakis(3-iodobenzoate);methanol
SMILESCO.CO.CO.CO.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H5IO2.4CH4O.2Cu/c4*8-6-3-1-2-5(4-6)7(9)10;4*1-2;;/h4*1-4H,(H,9,10);4*2H,1H3;;/q;;;;;;;;2*+2/p-4
InChIKeyHUOZHLNVTRYYIP-UHFFFAOYSA-J
XLogP1.05
TPSA241.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.30
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dicopper;tetrakis(3-iodobenzoate);methanol 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

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
Tetrakis(manganese(3+));methanol;bis(oxygen(2-));octabenzoate
CID 139129691
Oxolane;bis(ruthenium(2+));tetrabenzoate
CID 139130503
dicopper;bis(N,N-dimethylformamide);tetrabenzoate
CID 139134266
Dicopper;benzoic acid;tetrabenzoate
CID 139170978
Dicopper;tetrakis(2-iodobenzoate);methanol
CID 139183211

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(3-iodobenzoate);methanol?
The IUPAC name of dicopper;tetrakis(3-iodobenzoate);methanol (CID 139196835) is dicopper;tetrakis(3-iodobenzoate);methanol.
What is the SMILES notation for dicopper;tetrakis(3-iodobenzoate);methanol?
The canonical SMILES for dicopper;tetrakis(3-iodobenzoate);methanol is CO.CO.CO.CO.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.O=C([O-])c1cccc(I)c1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(3-iodobenzoate);methanol?
The InChIKey is HUOZHLNVTRYYIP-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5IO2.4CH4O.2Cu/c4*8-6-3-1-2-5(4-6)7(9)10;4*1-2;;/h4*1-4H,(H,9,10);4*2H,1H3;;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(3-iodobenzoate);methanol?
dicopper;tetrakis(3-iodobenzoate);methanol has a molecular weight of 1243.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(3-iodobenzoate);methanol is sourced from PubChem (CID 139196835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).