bis(barium(2+));niobium(5+);triphosphate

Ba2NbO12P3 — CID 173131360

IUPACbis(barium(2+));niobium(5+);triphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ba+2].[Ba+2].[Nb+5]
InChIInChI=1S/2Ba.Nb.3H3O4P/c;;;3*1-5(2,3)4/h;;;3*(H3,1,2,3,4)/q2*+2;+5;;;/p-9
InChIKeySNJUNPKYGWCYIT-UHFFFAOYSA-E
MW652.47 g/mol
LogP-9.24
Rot. Bonds

About bis(barium(2+));niobium(5+);triphosphate

bis(barium(2+));niobium(5+);triphosphate (PubChem CID 173131360) has the molecular formula Ba2NbO12P3 and a molecular weight of 652.47 g/mol. Its IUPAC name is bis(barium(2+));niobium(5+);triphosphate.

Molecular Properties

Compound Namebis(barium(2+));niobium(5+);triphosphate
PubChem CID173131360
Molecular FormulaBa2NbO12P3
Molecular Weight652.47 g/mol
Exact Mass653.58
IUPAC Namebis(barium(2+));niobium(5+);triphosphate
SMILESO=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ba+2].[Ba+2].[Nb+5]
InChIInChI=1S/2Ba.Nb.3H3O4P/c;;;3*1-5(2,3)4/h;;;3*(H3,1,2,3,4)/q2*+2;+5;;;/p-9
InChIKeySNJUNPKYGWCYIT-UHFFFAOYSA-E
XLogP-9.24
TPSA258.75 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.47
LogP ≤ 5-9.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

zinc;niobium(5+);phosphate
CID 158075455
barium(2+);hydron;phosphate
CID 173013414
disodium;barium(2+);bis(zirconium(4+));tetraphosphate
CID 173296087
octadecaazanium;hexaphosphate
CID 158249396
tris(thorium(4+));tetraphosphate
CID 21475626
molybdenum diphosphate
CID 22395595
CID 23618823
CID 23618823
methane phosphate
CID 22352647
CID 23618830
CID 23618830
sodium phosphate
CID 21225609
zinc phosphate
CID 131721340
hydron;phosphate
CID 19972274

Frequently Asked Questions

What is the IUPAC name of bis(barium(2+));niobium(5+);triphosphate?
The IUPAC name of bis(barium(2+));niobium(5+);triphosphate (CID 173131360) is bis(barium(2+));niobium(5+);triphosphate.
What is the SMILES notation for bis(barium(2+));niobium(5+);triphosphate?
The canonical SMILES for bis(barium(2+));niobium(5+);triphosphate is O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ba+2].[Ba+2].[Nb+5].
What is the InChIKey of bis(barium(2+));niobium(5+);triphosphate?
The InChIKey is SNJUNPKYGWCYIT-UHFFFAOYSA-E. The full InChI is InChI=1S/2Ba.Nb.3H3O4P/c;;;3*1-5(2,3)4/h;;;3*(H3,1,2,3,4)/q2*+2;+5;;;/p-9.
What are the key properties of bis(barium(2+));niobium(5+);triphosphate?
bis(barium(2+));niobium(5+);triphosphate has a molecular weight of 652.47 g/mol, XLogP of -9.24, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(barium(2+));niobium(5+);triphosphate is sourced from PubChem (CID 173131360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).