dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate

C30H30Cu2N4O12P2 — CID 139066293

IUPACdicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])CCP(=O)([O-])O.O=C([O-])CCP(=O)([O-])O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C3H7O5P.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*4-3(5)1-2-9(6,7)8;;;;/h2*1-8H;2*1-2H2,(H,4,5)(H2,6,7,8);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyGQDPWTBRWKBHNR-UHFFFAOYSA-J
MW827.63 g/mol
LogP-0.74
Rot. Bonds6

About dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate

dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate (PubChem CID 139066293) has the molecular formula C30H30Cu2N4O12P2 and a molecular weight of 827.63 g/mol. Its IUPAC name is dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namedicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate
PubChem CID139066293
Molecular FormulaC30H30Cu2N4O12P2
Molecular Weight827.63 g/mol
Exact Mass825.99
IUPAC Namedicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])CCP(=O)([O-])O.O=C([O-])CCP(=O)([O-])O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C3H7O5P.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*4-3(5)1-2-9(6,7)8;;;;/h2*1-8H;2*1-2H2,(H,4,5)(H2,6,7,8);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyGQDPWTBRWKBHNR-UHFFFAOYSA-J
XLogP-0.74
TPSA315.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.63
LogP ≤ 5-0.74
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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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate?
The IUPAC name of dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate (CID 139066293) is dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate is O.O.O=C([O-])CCP(=O)([O-])O.O=C([O-])CCP(=O)([O-])O.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate?
The InChIKey is GQDPWTBRWKBHNR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C3H7O5P.2Cu.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*4-3(5)1-2-9(6,7)8;;;;/h2*1-8H;2*1-2H2,(H,4,5)(H2,6,7,8);;;2*1H2/q;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate?
dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate has a molecular weight of 827.63 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(3-[hydroxy(oxido)phosphoryl]propanoate);bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139066293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).