tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate

C66H60Cu4N10O35 — CID 139197745

IUPACtetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H5NO4.4Cu.11H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;;;;;;;;;;/h2*1-8H;6*1-3H,(H,9,10)(H,11,12);;;;;11*1H2/q;;;;;;;;4*+2;;;;;;;;;;;/p-8
InChIKeyICMAPRIDOMSICU-UHFFFAOYSA-F
MW1807.42 g/mol
LogP-11.33
Rot. Bonds12

About tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate

tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate (PubChem CID 139197745) has the molecular formula C66H60Cu4N10O35 and a molecular weight of 1807.42 g/mol. Its IUPAC name is tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate.

Molecular Properties

Compound Nametetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate
PubChem CID139197745
Molecular FormulaC66H60Cu4N10O35
Molecular Weight1807.42 g/mol
Exact Mass1804.04
IUPAC Nametetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C7H5NO4.4Cu.11H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;;;;;;;;;;/h2*1-8H;6*1-3H,(H,9,10)(H,11,12);;;;;11*1H2/q;;;;;;;;4*+2;;;;;;;;;;;/p-8
InChIKeyICMAPRIDOMSICU-UHFFFAOYSA-F
XLogP-11.33
TPSA945.64 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001807.42
LogP ≤ 5-11.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843
1,10-phenanthroline-2-carboxylate;terbium(3+)
CID 161309891
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
ethane;ethene;1,10-phenanthroline-2-carboxylic acid
CID 145372120
6-(quinolin-8-yloxymethyl)pyridine-2-carboxylic acid
CID 106903275
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
calcium pyridine-2,6-dicarboxylate
CID 11708274
tris(pyridine-2,6-dicarboxylate);bis(ruthenium(3+))
CID 161281682
bis(iron(3+));tris(pyridine-2,6-dicarboxylate)
CID 19108177
osmium;tris(1,10-phenanthroline)
CID 14251798

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate?
The IUPAC name of tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate (CID 139197745) is tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate.
What is the SMILES notation for tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate?
The canonical SMILES for tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate is O.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate?
The InChIKey is ICMAPRIDOMSICU-UHFFFAOYSA-F. The full InChI is InChI=1S/2C12H8N2.6C7H5NO4.4Cu.11H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;;;;;;;;;;;/h2*1-8H;6*1-3H,(H,9,10)(H,11,12);;;;;11*1H2/q;;;;;;;;4*+2;;;;;;;;;;;/p-8.
What are the key properties of tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate?
tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate has a molecular weight of 1807.42 g/mol, XLogP of -11.33, 12 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate is sourced from PubChem (CID 139197745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).