dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)

C52H64Cu2I4O20 — CID 139194736

IUPACdicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)
SMILESC1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.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/4C7H5IO2.6C4H8O2.2Cu/c4*8-6-3-1-2-5(4-6)7(9)10;6*1-2-6-4-3-5-1;;/h4*1-4H,(H,9,10);6*1-4H2;;/q;;;;;;;;;;2*+2/p-4
InChIKeyOFUJLRCTZXFWDL-UHFFFAOYSA-J
MW1643.77 g/mol
LogP2.81
Rot. Bonds4

About dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)

dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate) (PubChem CID 139194736) has the molecular formula C52H64Cu2I4O20 and a molecular weight of 1643.77 g/mol. Its IUPAC name is dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate).

Molecular Properties

Compound Namedicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)
PubChem CID139194736
Molecular FormulaC52H64Cu2I4O20
Molecular Weight1643.77 g/mol
Exact Mass1641.88
IUPAC Namedicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)
SMILESC1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.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/4C7H5IO2.6C4H8O2.2Cu/c4*8-6-3-1-2-5(4-6)7(9)10;6*1-2-6-4-3-5-1;;/h4*1-4H,(H,9,10);6*1-4H2;;/q;;;;;;;;;;2*+2/p-4
InChIKeyOFUJLRCTZXFWDL-UHFFFAOYSA-J
XLogP2.81
TPSA271.28 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001643.77
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

Dicopper;tetrakis(2-iodobenzoate);methanol
CID 139183211
Dicopper;tetrakis(3-iodobenzoate);methanol
CID 139196835
Dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)
CID 139196837
Dicopper;ethanol;tetrakis(4-iodobenzoate)
CID 139196839
Diaquatetrakis(2,3,5-triiodobenzoato-kappa^2^O:O')dicopper(II)(Cu-Cu) bis(methanol-kappaO)tetrakis(2,3,5-triiodobenzoato-kappa^2^O:O')dicopper(II)(Cu-Cu) methanol disolvate
CID 168309306
Tetrakis(mu-2-iodobenzoato-kappa^2^O:O')bis[aquacopper(II)]
CID 168310170

Frequently Asked Questions

What is the IUPAC name of dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)?
The IUPAC name of dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate) (CID 139194736) is dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate).
What is the SMILES notation for dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)?
The canonical SMILES for dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate) is C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.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;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)?
The InChIKey is OFUJLRCTZXFWDL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5IO2.6C4H8O2.2Cu/c4*8-6-3-1-2-5(4-6)7(9)10;6*1-2-6-4-3-5-1;;/h4*1-4H,(H,9,10);6*1-4H2;;/q;;;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate)?
dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate) has a molecular weight of 1643.77 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;hexakis(1,4-dioxane);tetrakis(3-iodobenzoate) is sourced from PubChem (CID 139194736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).