dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate

C24H18Cu2N4O12 — CID 139083110

IUPACdicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate
SMILESO.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C7H5NO5.2Cu.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h1-8H;2*1-2H,(H,8,9)(H,10,11)(H,12,13);;;2*1H2/q;;;2*+2;;/p-4
InChIKeyGNHWCVGFQGNYPZ-UHFFFAOYSA-J
MW681.52 g/mol
LogP-4.48
Rot. Bonds5

About dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate

dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate (PubChem CID 139083110) has the molecular formula C24H18Cu2N4O12 and a molecular weight of 681.52 g/mol. Its IUPAC name is dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate.

Molecular Properties

Compound Namedicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate
PubChem CID139083110
Molecular FormulaC24H18Cu2N4O12
Molecular Weight681.52 g/mol
Exact Mass679.95
IUPAC Namedicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate
SMILESO.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C7H5NO5.2Cu.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h1-8H;2*1-2H,(H,8,9)(H,10,11)(H,12,13);;;2*1H2/q;;;2*+2;;/p-4
InChIKeyGNHWCVGFQGNYPZ-UHFFFAOYSA-J
XLogP-4.48
TPSA315.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.52
LogP ≤ 5-4.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

Ru(II)(bda)(pic)2
CID 56835790
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III) tetrahydrate
CID 139074502
(Propane-1,3-diammonium) bis(4-hydroxypyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)zinc(II) 3.5-hydrate
CID 139077649
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III) tetrahydrate
CID 139078713
[mu-1,2-Bis(4-pyridyl)ethene-kappa^2^N:N']bis[aqua(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)copper(II)] dihydrate
CID 139081324
nickel(2+);bis(pyridine-2,6-dicarboxylate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium;pentahydrate
CID 139145705
[Cu(II) dipicolinate longbpy MeOH]
CID 139147413
ZINC;bis(benzene-1,2,3-triol);bis(pyridine-2,6-dicarboxylate);4-pyridin-1-ium-4-ylpyridin-1-ium;hexahydrate
CID 139166704
Dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)
CID 139176318
6-(6-Carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);perchlorate
CID 139185927
2,6-Dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate
CID 139192632
bis(chromium(3+));bis(N,N-dimethylpyridin-1-ium-4-amine);tetrakis(4-hydroxypyridine-2,6-dicarboxylate);octahydrate
CID 139200729

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate?
The IUPAC name of dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate (CID 139083110) is dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate.
What is the SMILES notation for dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate?
The canonical SMILES for dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate is O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate?
The InChIKey is GNHWCVGFQGNYPZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H8N2.2C7H5NO5.2Cu.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;/h1-8H;2*1-2H,(H,8,9)(H,10,11)(H,12,13);;;2*1H2/q;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate?
dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate has a molecular weight of 681.52 g/mol, XLogP of -4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-hydroxypyridine-2,6-dicarboxylate);4-pyridin-4-ylpyridine;dihydrate is sourced from PubChem (CID 139083110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).