tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate

C54H50Cu4N10O18 — CID 139081007

IUPACtetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C7H6O3.4Cu.2NO3.6H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-4-2-1-3-5(6)7(9)10;;;;;2*2-1(3)4;;;;;;/h4*1-8H;2*1-4,8H,(H,9,10);;;;;;;6*1H2/q;;;;;;4*+2;2*-1;;;;;;/p-6
InChIKeyWTBYXFCOAJZMID-UHFFFAOYSA-H
MW1381.23 g/mol
LogP2.68
Rot. Bonds6

About tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate

tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate (PubChem CID 139081007) has the molecular formula C54H50Cu4N10O18 and a molecular weight of 1381.23 g/mol. Its IUPAC name is tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate.

Molecular Properties

Compound Nametetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate
PubChem CID139081007
Molecular FormulaC54H50Cu4N10O18
Molecular Weight1381.23 g/mol
Exact Mass1378.05
IUPAC Nametetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.2C7H6O3.4Cu.2NO3.6H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-4-2-1-3-5(6)7(9)10;;;;;2*2-1(3)4;;;;;;/h4*1-8H;2*1-4,8H,(H,9,10);;;;;;;6*1H2/q;;;;;;4*+2;2*-1;;;;;;/p-6
InChIKeyWTBYXFCOAJZMID-UHFFFAOYSA-H
XLogP2.68
TPSA547.90 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 139056948
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CID 139066999
mu-Terephthalato-bis[bis(2,2'-bipyridine)copper(II)] diperchlorate dihydrate
CID 139067420
Bis(2,2'-bipyridine-kappa^2^N,N')(4-methylbenzoato-kappa^2^O,O')copper(II) iodide hemihydrate
CID 139075222
Bis(2,2'-bipyridyl-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO^1^;kappa^2^O^1^,O^1'^-cadmium(II) methanol solvate
CID 139078259
Bis(manganese(2+));bis(2-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169987
Dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)
CID 139176318
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CID 168341507
Benzene;2-[2-(2-oxidophenyl)-2-oxoacetyl]phenolate;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));diperchlorate
CID 168343727
Tetracopper;dioxidanium;tetrakis(2-pyridin-2-ylpyridine);dibenzoate;tetrahydroxide;dinitrate;hexahydrate
CID 168347600
Oxidanium;tetrakis(4-cyanobenzoate);tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(2-pyridin-2-ylpyridine);tetranitrate;hydrate
CID 168348855
bis(N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);bis(iron(5+));bis(2-oxidobenzoate);diperchlorate;trihydrate
CID 168350264

Frequently Asked Questions

What is the IUPAC name of tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate?
The IUPAC name of tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate (CID 139081007) is tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate.
What is the SMILES notation for tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate?
The canonical SMILES for tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate is O.O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate?
The InChIKey is WTBYXFCOAJZMID-UHFFFAOYSA-H. The full InChI is InChI=1S/4C10H8N2.2C7H6O3.4Cu.2NO3.6H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*8-6-4-2-1-3-5(6)7(9)10;;;;;2*2-1(3)4;;;;;;/h4*1-8H;2*1-4,8H,(H,9,10);;;;;;;6*1H2/q;;;;;;4*+2;2*-1;;;;;;/p-6.
What are the key properties of tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate?
tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate has a molecular weight of 1381.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;bis(2-oxidobenzoate);tetrakis(2-pyridin-2-ylpyridine);dihydroxide;dinitrate;tetrahydrate is sourced from PubChem (CID 139081007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).