dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate

C28H26Cu2N4O12P2 — CID 139069035

IUPACdicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])CP(=O)([O-])O.O=C([O-])CP(=O)([O-])O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C2H5O5P.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*3-2(4)1-8(5,6)7;;;;/h2*1-8H;2*1H2,(H,3,4)(H2,5,6,7);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyDFHYIANRLHUMRB-UHFFFAOYSA-J
MW799.57 g/mol
LogP-1.52
Rot. Bonds4

About dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate

dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate (PubChem CID 139069035) has the molecular formula C28H26Cu2N4O12P2 and a molecular weight of 799.57 g/mol. Its IUPAC name is dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namedicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate
PubChem CID139069035
Molecular FormulaC28H26Cu2N4O12P2
Molecular Weight799.57 g/mol
Exact Mass797.96
IUPAC Namedicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])CP(=O)([O-])O.O=C([O-])CP(=O)([O-])O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C2H5O5P.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*3-2(4)1-8(5,6)7;;;;/h2*1-8H;2*1H2,(H,3,4)(H2,5,6,7);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyDFHYIANRLHUMRB-UHFFFAOYSA-J
XLogP-1.52
TPSA315.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.57
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate
CID 52916873
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843
acetic acid;bis(tert-butyl(hydroxy)phosphinate);manganese(2+);bis(1,10-phenanthroline)
CID 139149043
dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
CID 139059307
copper;bis(1,10-phenanthroline);dinitrate;hydrate
CID 15478309
2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate
CID 139055845
bis(cobalt(2+));tetrakis(1,10-phenanthroline);phosphonato phosphate
CID 76853347
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
1,10-phenanthroline-2-carboxylate;terbium(3+)
CID 161309891
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
copper;quinolin-8-ol;diacetate
CID 161290532
tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate
CID 139197745

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate?
The IUPAC name of dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate (CID 139069035) is dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate is O.O.O=C([O-])CP(=O)([O-])O.O=C([O-])CP(=O)([O-])O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate?
The InChIKey is DFHYIANRLHUMRB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C2H5O5P.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*3-2(4)1-8(5,6)7;;;;/h2*1-8H;2*1H2,(H,3,4)(H2,5,6,7);;;2*1H2/q;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate?
dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate has a molecular weight of 799.57 g/mol, XLogP of -1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139069035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).