tricalcium;zirconium(4+);phosphate

Ca3O4PZr+7 — CID 172787637

IUPACtricalcium;zirconium(4+);phosphate
SMILESO=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Zr+4]
InChIInChI=1S/3Ca.H3O4P.Zr/c;;;1-5(2,3)4;/h;;;(H3,1,2,3,4);/q3*+2;;+4/p-3
InChIKeyPCSRQYBTMLFIML-UHFFFAOYSA-K
MW306.43 g/mol
LogP-3.97
Rot. Bonds

About tricalcium;zirconium(4+);phosphate

tricalcium;zirconium(4+);phosphate (PubChem CID 172787637) has the molecular formula Ca3O4PZr+7 and a molecular weight of 306.43 g/mol. Its IUPAC name is tricalcium;zirconium(4+);phosphate.

Molecular Properties

Compound Nametricalcium;zirconium(4+);phosphate
PubChem CID172787637
Molecular FormulaCa3O4PZr+7
Molecular Weight306.43 g/mol
Exact Mass304.74
IUPAC Nametricalcium;zirconium(4+);phosphate
SMILESO=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Zr+4]
InChIInChI=1S/3Ca.H3O4P.Zr/c;;;1-5(2,3)4;/h;;;(H3,1,2,3,4);/q3*+2;;+4/p-3
InChIKeyPCSRQYBTMLFIML-UHFFFAOYSA-K
XLogP-3.97
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 5-3.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

molybdenum diphosphate
CID 22395595
pentacalcium;phosphate
CID 23104844
zirconium(4+) phosphate
CID 21124562
tricalcium;fluoride;phosphate
CID 157125921
tricalcium;silver;phosphate
CID 161015169
octacalcium;phosphate;pentahydrate
CID 22051766
nonacalcium;trisodium;heptaphosphate
CID 173013514
molybdenum;tris(vanadium);undecaphosphate
CID 18374020
tetracalcium;hydride;diphosphate
CID 173034518
lithium;iron(2+);zirconium(4+);phosphate
CID 175737318
calcium;gadolinium(3+);hydride;phosphate
CID 175195736
vanadium;zirconium(4+);triphosphate;hydrofluoride
CID 159179895

Frequently Asked Questions

What is the IUPAC name of tricalcium;zirconium(4+);phosphate?
The IUPAC name of tricalcium;zirconium(4+);phosphate (CID 172787637) is tricalcium;zirconium(4+);phosphate.
What is the SMILES notation for tricalcium;zirconium(4+);phosphate?
The canonical SMILES for tricalcium;zirconium(4+);phosphate is O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Zr+4].
What is the InChIKey of tricalcium;zirconium(4+);phosphate?
The InChIKey is PCSRQYBTMLFIML-UHFFFAOYSA-K. The full InChI is InChI=1S/3Ca.H3O4P.Zr/c;;;1-5(2,3)4;/h;;;(H3,1,2,3,4);/q3*+2;;+4/p-3.
What are the key properties of tricalcium;zirconium(4+);phosphate?
tricalcium;zirconium(4+);phosphate has a molecular weight of 306.43 g/mol, XLogP of -3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;zirconium(4+);phosphate is sourced from PubChem (CID 172787637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).