copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate

C12H26CuN2O23P4-6 — CID 52916873

IUPACcopper;1,10-phenanthroline;phosphonato phosphate;nonahydrate
SMILESO.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.Cu.2H4O7P2.9H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;2*1-8(2,3)7-9(4,5)6;;;;;;;;;/h1-8H;;2*(H2,1,2,3)(H2,4,5,6);9*1H2/q;+2;;;;;;;;;;;/p-8
InChIKeyHIKBVCGHMOWVLS-UHFFFAOYSA-F
MW753.77 g/mol
LogP-11.32
Rot. Bonds4

About copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate

copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate (PubChem CID 52916873) has the molecular formula C12H26CuN2O23P4-6 and a molecular weight of 753.77 g/mol. Its IUPAC name is copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate.

Molecular Properties

Compound Namecopper;1,10-phenanthroline;phosphonato phosphate;nonahydrate
PubChem CID52916873
Molecular FormulaC12H26CuN2O23P4-6
Molecular Weight753.77 g/mol
Exact Mass752.92
IUPAC Namecopper;1,10-phenanthroline;phosphonato phosphate;nonahydrate
SMILESO.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.Cu.2H4O7P2.9H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;2*1-8(2,3)7-9(4,5)6;;;;;;;;;/h1-8H;;2*(H2,1,2,3)(H2,4,5,6);9*1H2/q;+2;;;;;;;;;;;/p-8
InChIKeyHIKBVCGHMOWVLS-UHFFFAOYSA-F
XLogP-11.32
TPSA580.50 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.77
LogP ≤ 5-11.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

bis(cobalt(2+));tetrakis(1,10-phenanthroline);phosphonato phosphate
CID 76853347
bis(1,10-phenanthroline);ruthenium
CID 15001085
copper;bis(1,10-phenanthroline);dinitrate;hydrate
CID 15478309
dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)
CID 139126293
dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate
CID 139069035
sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
1,10-phenanthroline;samarium
CID 174616745

Frequently Asked Questions

What is the IUPAC name of copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate?
The IUPAC name of copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate (CID 52916873) is copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate.
What is the SMILES notation for copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate?
The canonical SMILES for copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate is O.O.O.O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate?
The InChIKey is HIKBVCGHMOWVLS-UHFFFAOYSA-F. The full InChI is InChI=1S/C12H8N2.Cu.2H4O7P2.9H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;2*1-8(2,3)7-9(4,5)6;;;;;;;;;/h1-8H;;2*(H2,1,2,3)(H2,4,5,6);9*1H2/q;+2;;;;;;;;;;;/p-8.
What are the key properties of copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate?
copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate has a molecular weight of 753.77 g/mol, XLogP of -11.32, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,10-phenanthroline;phosphonato phosphate;nonahydrate is sourced from PubChem (CID 52916873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).