copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate

C28H28CuN4O11 — CID 139070214

IUPACcopper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate
SMILESO.O.O.O=C([O-])c1cc(O)cc(O)c1.O=C([O-])c1cc(O)cc(O)c1.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C7H6N2.2C7H6O4.Cu.3H2O/c2*1-2-4-7-6(3-1)8-5-9-7;2*8-5-1-4(7(10)11)2-6(9)3-5;;;;/h2*1-5H,(H,8,9);2*1-3,8-9H,(H,10,11);;3*1H2/q;;;;+2;;;/p-2
InChIKeyNFFVSMLBONAQKA-UHFFFAOYSA-L
MW660.10 g/mol
LogP-0.43
Rot. Bonds2

About copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate

copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate (PubChem CID 139070214) has the molecular formula C28H28CuN4O11 and a molecular weight of 660.10 g/mol. Its IUPAC name is copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate.

Molecular Properties

Compound Namecopper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate
PubChem CID139070214
Molecular FormulaC28H28CuN4O11
Molecular Weight660.10 g/mol
Exact Mass659.11
IUPAC Namecopper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate
SMILESO.O.O.O=C([O-])c1cc(O)cc(O)c1.O=C([O-])c1cc(O)cc(O)c1.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C7H6N2.2C7H6O4.Cu.3H2O/c2*1-2-4-7-6(3-1)8-5-9-7;2*8-5-1-4(7(10)11)2-6(9)3-5;;;;/h2*1-5H,(H,8,9);2*1-3,8-9H,(H,10,11);;3*1H2/q;;;;+2;;;/p-2
InChIKeyNFFVSMLBONAQKA-UHFFFAOYSA-L
XLogP-0.43
TPSA313.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.10
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

Benzimidazolium salicylate
CID 68149893
copper;bis(1H-benzimidazole);bis(2-hydroxybenzoate)
CID 139059504
Bis(benzimidazole-kappaN)bis(salicylato-kappa^2^O,O')cadmium(II) monohydrate
CID 139068278
Benzimidazolium 3,5-dihydroxybenzoate
CID 139068864
Bis(1H-imidazole-kappaN^3^)bis(4-methylbenzoato-kappaO)zinc(II) 4-methylbenzoic acid disolvate
CID 139071616
Bis(mu-3-hydroxybenzoato)-kappa^2^O^1^:O^3^;kappa^2^O^3^:O^1^-bis[bis(1H-benzimidazole-kappaN^3^)(3-hydroxybenzoato-kappaO)nickel(II)] bis(1H-benzimidazole-kappaN^3^)bis(3-hydroxybenzoato-kappaO^1^)nickel(II) hexahydrate
CID 139074311
Bis(1H-benzimidazole-kappaN^3^)bis(4-methylbenzoato-kappa^2^O,O')cobalt(II)
CID 139074493
Bis(1H-benzimidazole-kappaN^3^)bis(4-methylbenzoato-kappa^2^O,O')copper(II)
CID 139074764
Bis(1H-benzimidazole-kappaN^3^)bis(2-benzoylbenzoato-kappaO)copper(II)
CID 139076614
Benzimidazolium p-hydroxybenzoate
CID 139592982
Diaquabis(3-hydroxybenzoato-kappaO)bis(5-nitro-1H-benzimidazole-kappaN^3^)cobalt(II) bis(5-nitro-1H-benzimidazole) dihydrate
CID 168308976
Aqua(benzimidazole-kappaN)bis(4-formylbenzoato)-kappaO;kappa^2^O,O'-cadmium(II) tetrahydrate
CID 168309077

Frequently Asked Questions

What is the IUPAC name of copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate?
The IUPAC name of copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate (CID 139070214) is copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate.
What is the SMILES notation for copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate?
The canonical SMILES for copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate is O.O.O.O=C([O-])c1cc(O)cc(O)c1.O=C([O-])c1cc(O)cc(O)c1.[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate?
The InChIKey is NFFVSMLBONAQKA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6N2.2C7H6O4.Cu.3H2O/c2*1-2-4-7-6(3-1)8-5-9-7;2*8-5-1-4(7(10)11)2-6(9)3-5;;;;/h2*1-5H,(H,8,9);2*1-3,8-9H,(H,10,11);;3*1H2/q;;;;+2;;;/p-2.
What are the key properties of copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate?
copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate has a molecular weight of 660.10 g/mol, XLogP of -0.43, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1H-benzimidazole);bis(3,5-dihydroxybenzoate);trihydrate is sourced from PubChem (CID 139070214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).