tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate

H18Ba3Ca3Mg3O8P2Sr3 — CID 173318244

IUPACtricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2].[Mg+2].[Mg+2].[Sr+2].[Sr+2].[Sr+2]
InChIInChI=1S/3Ba.3Ca.3Mg.2H3O4P.3Sr.18H/c;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;/q9*+2;;;3*+2;18*-1/p-6
InChIKeyNFHLTZMVADYYSX-UHFFFAOYSA-H
MW1076.08 g/mol
LogP-8.19
Rot. Bonds

About tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate

tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate (PubChem CID 173318244) has the molecular formula H18Ba3Ca3Mg3O8P2Sr3 and a molecular weight of 1076.08 g/mol. Its IUPAC name is tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate.

Molecular Properties

Compound Nametricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate
PubChem CID173318244
Molecular FormulaH18Ba3Ca3Mg3O8P2Sr3
Molecular Weight1076.08 g/mol
Exact Mass1077.32
IUPAC Nametricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2].[Mg+2].[Mg+2].[Sr+2].[Sr+2].[Sr+2]
InChIInChI=1S/3Ba.3Ca.3Mg.2H3O4P.3Sr.18H/c;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;/q9*+2;;;3*+2;18*-1/p-6
InChIKeyNFHLTZMVADYYSX-UHFFFAOYSA-H
XLogP-8.19
TPSA172.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001076.08
LogP ≤ 5-8.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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strontium;yttrium(3+);phosphate
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nonacalcium;trisodium;heptaphosphate
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CID 22051766

Frequently Asked Questions

What is the IUPAC name of tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate?
The IUPAC name of tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate (CID 173318244) is tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate.
What is the SMILES notation for tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate?
The canonical SMILES for tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Mg+2].[Mg+2].[Mg+2].[Sr+2].[Sr+2].[Sr+2].
What is the InChIKey of tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate?
The InChIKey is NFHLTZMVADYYSX-UHFFFAOYSA-H. The full InChI is InChI=1S/3Ba.3Ca.3Mg.2H3O4P.3Sr.18H/c;;;;;;;;;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;/q9*+2;;;3*+2;18*-1/p-6.
What are the key properties of tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate?
tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate has a molecular weight of 1076.08 g/mol, XLogP of -8.19, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;trimagnesium;tristrontium;tris(barium(2+));hydride;diphosphate is sourced from PubChem (CID 173318244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).