dicopper;benzoic acid;tetrabenzoate

C42H32Cu2O12 — CID 139170978

IUPACdicopper;benzoic acid;tetrabenzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/6C7H6O2.2Cu/c6*8-7(9)6-4-2-1-3-5-6;;/h6*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyLXIGGUBVLZLVIY-UHFFFAOYSA-J
MW855.80 g/mol
LogP2.96
Rot. Bonds6

About dicopper;benzoic acid;tetrabenzoate

dicopper;benzoic acid;tetrabenzoate (PubChem CID 139170978) has the molecular formula C42H32Cu2O12 and a molecular weight of 855.80 g/mol. Its IUPAC name is dicopper;benzoic acid;tetrabenzoate.

Molecular Properties

Compound Namedicopper;benzoic acid;tetrabenzoate
PubChem CID139170978
Molecular FormulaC42H32Cu2O12
Molecular Weight855.80 g/mol
Exact Mass854.05
IUPAC Namedicopper;benzoic acid;tetrabenzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/6C7H6O2.2Cu/c6*8-7(9)6-4-2-1-3-5-6;;/h6*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeyLXIGGUBVLZLVIY-UHFFFAOYSA-J
XLogP2.96
TPSA235.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.80
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1,2,4,5-Tetrakis(4-carboxyphenyl)benzene
CID 45377724
4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid
CID 59567202
4,4'-(1,2-Diphenylethene-1,2-diyl)dibenzoic acid
CID 76468768
Ramizol
CID 53240412
4-(Triphenylsilyl)benzoic acid
CID 224225
4,4'-(1,2-Diphenyl-1,2-ethenediyl)bis[benzoic acid]
CID 56942425
Titan-tetrabenzoat
CID 18781418
Zirconium 1,4-dicarboxybenzene MOF (UiO-66)
CID 162533375
Bis(benzoyloxy)(triphenyl)-lambda~5~-stibane
CID 16685126
Neodymium benzoate
CID 129692242
Benzoic acid;carbon monoxide;ruthenium;bis(tris[4-(trifluoromethyl)phenyl]phosphane)
CID 176425741
Fe(dbm)3
CID 10941602

Frequently Asked Questions

What is the IUPAC name of dicopper;benzoic acid;tetrabenzoate?
The IUPAC name of dicopper;benzoic acid;tetrabenzoate (CID 139170978) is dicopper;benzoic acid;tetrabenzoate.
What is the SMILES notation for dicopper;benzoic acid;tetrabenzoate?
The canonical SMILES for dicopper;benzoic acid;tetrabenzoate is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;benzoic acid;tetrabenzoate?
The InChIKey is LXIGGUBVLZLVIY-UHFFFAOYSA-J. The full InChI is InChI=1S/6C7H6O2.2Cu/c6*8-7(9)6-4-2-1-3-5-6;;/h6*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;benzoic acid;tetrabenzoate?
dicopper;benzoic acid;tetrabenzoate has a molecular weight of 855.80 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;benzoic acid;tetrabenzoate is sourced from PubChem (CID 139170978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).