hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate

C6H6Cu6O24P6 — CID 3048317

IUPAChexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
SMILESO=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/C6H18O24P6.6Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12
InChIKeyGSTJMZSVSXIKES-UHFFFAOYSA-B
MW1029.21 g/mol
LogP-10.73
Rot. Bonds12

About hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate

hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate (PubChem CID 3048317) has the molecular formula C6H6Cu6O24P6 and a molecular weight of 1029.21 g/mol. Its IUPAC name is hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate.

Molecular Properties

Compound Namehexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
PubChem CID3048317
Molecular FormulaC6H6Cu6O24P6
Molecular Weight1029.21 g/mol
Exact Mass1025.35
IUPAC Namehexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
SMILESO=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/C6H18O24P6.6Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12
InChIKeyGSTJMZSVSXIKES-UHFFFAOYSA-B
XLogP-10.73
TPSA434.52 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.21
LogP ≤ 5-10.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

dodecasodium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate;hydrate
CID 56845531
CID 126963567
CID 126963567
octasodium;[(1S,2R,3R,4S,5R,6S)-2,3-dihydroxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 101193236
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609
copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 154586091
[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 162477310
dipotassium;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 22838972
[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonatooxycyclohexyl] phosphate
CID 25203530
calcium;azane;[(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphate
CID 173169701
dimagnesium;tetrapotassium;[(1S,2R,3S,4S,5R,6R)-2,3,4-triphosphonatooxy-5,6-diphosphonooxycyclohexyl] phosphate
CID 18640740
[(3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 59824613
octalithium;[(1S,3S,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonatooxycyclohexyl] phosphate
CID 18635272

Frequently Asked Questions

What is the IUPAC name of hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate?
The IUPAC name of hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate (CID 3048317) is hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate.
What is the SMILES notation for hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate?
The canonical SMILES for hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate is O=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate?
The InChIKey is GSTJMZSVSXIKES-UHFFFAOYSA-B. The full InChI is InChI=1S/C6H18O24P6.6Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12.
What are the key properties of hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate?
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate has a molecular weight of 1029.21 g/mol, XLogP of -10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate is sourced from PubChem (CID 3048317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).