dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)

C54H56Cu2O12 — CID 139074858

IUPACdicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)
SMILESCCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2]
InChIInChI=1S/6C9H10O2.2Cu/c6*1-2-7-3-5-8(6-4-7)9(10)11;;/h6*3-6H,2H2,1H3,(H,10,11);;/q;;;;;;2*+2/p-4
InChIKeyVMNQGXDAGMBYCF-UHFFFAOYSA-J
MW1024.12 g/mol
LogP6.34
Rot. Bonds12

About dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)

dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid) (PubChem CID 139074858) has the molecular formula C54H56Cu2O12 and a molecular weight of 1024.12 g/mol. Its IUPAC name is dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid).

Molecular Properties

Compound Namedicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)
PubChem CID139074858
Molecular FormulaC54H56Cu2O12
Molecular Weight1024.12 g/mol
Exact Mass1022.24
IUPAC Namedicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)
SMILESCCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2]
InChIInChI=1S/6C9H10O2.2Cu/c6*1-2-7-3-5-8(6-4-7)9(10)11;;/h6*3-6H,2H2,1H3,(H,10,11);;/q;;;;;;2*+2/p-4
InChIKeyVMNQGXDAGMBYCF-UHFFFAOYSA-J
XLogP6.34
TPSA235.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.12
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1,3,5-Tris(4-carboxyphenyl)benzene
CID 10694305
4-[4-(4-Methyl-benzoyl)-benzoyl]-benzoic acid
CID 10450174
Tetrakis(4-carboxyphenyl)methane
CID 15501836
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
4,4',4'',4'''-(Pyrene-1,3,6,8-tetrayl)tetrabenzoic acid
CID 90005588
Ramizol
CID 53240412
4,4'-(1,2-Diphenyl-1,2-ethenediyl)bis[benzoic acid]
CID 56942425
[1,1':4',1'':4'',1'''-Quaterphenyl]-3,3''',5,5'''-tetracarboxylic acid
CID 101427665
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377456
Zirconium 1,4-dicarboxybenzene MOF (UiO-66)
CID 162533375

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)?
The IUPAC name of dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid) (CID 139074858) is dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid).
What is the SMILES notation for dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)?
The canonical SMILES for dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid) is CCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)O)cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)?
The InChIKey is VMNQGXDAGMBYCF-UHFFFAOYSA-J. The full InChI is InChI=1S/6C9H10O2.2Cu/c6*1-2-7-3-5-8(6-4-7)9(10)11;;/h6*3-6H,2H2,1H3,(H,10,11);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid)?
dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid) has a molecular weight of 1024.12 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-ethylbenzoate);bis(4-ethylbenzoic acid) is sourced from PubChem (CID 139074858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).