tetrakis(niobium(3+));phosphonato phosphate

Nb4O21P6 — CID 173352725

IUPACtetrakis(niobium(3+));phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Nb+3].[Nb+3].[Nb+3].[Nb+3]
InChIInChI=1S/4Nb.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12
InChIKeyURMSPRALVQGADQ-UHFFFAOYSA-B
MW893.45 g/mol
LogP-10.03
Rot. Bonds6

About tetrakis(niobium(3+));phosphonato phosphate

tetrakis(niobium(3+));phosphonato phosphate (PubChem CID 173352725) has the molecular formula Nb4O21P6 and a molecular weight of 893.45 g/mol. Its IUPAC name is tetrakis(niobium(3+));phosphonato phosphate.

Molecular Properties

Compound Nametetrakis(niobium(3+));phosphonato phosphate
PubChem CID173352725
Molecular FormulaNb4O21P6
Molecular Weight893.45 g/mol
Exact Mass893.36
IUPAC Nametetrakis(niobium(3+));phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Nb+3].[Nb+3].[Nb+3].[Nb+3]
InChIInChI=1S/4Nb.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12
InChIKeyURMSPRALVQGADQ-UHFFFAOYSA-B
XLogP-10.03
TPSA406.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.45
LogP ≤ 5-10.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(niobium(3+));phosphonato phosphate?
The IUPAC name of tetrakis(niobium(3+));phosphonato phosphate (CID 173352725) is tetrakis(niobium(3+));phosphonato phosphate.
What is the SMILES notation for tetrakis(niobium(3+));phosphonato phosphate?
The canonical SMILES for tetrakis(niobium(3+));phosphonato phosphate is O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Nb+3].[Nb+3].[Nb+3].[Nb+3].
What is the InChIKey of tetrakis(niobium(3+));phosphonato phosphate?
The InChIKey is URMSPRALVQGADQ-UHFFFAOYSA-B. The full InChI is InChI=1S/4Nb.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12.
What are the key properties of tetrakis(niobium(3+));phosphonato phosphate?
tetrakis(niobium(3+));phosphonato phosphate has a molecular weight of 893.45 g/mol, XLogP of -10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(niobium(3+));phosphonato phosphate is sourced from PubChem (CID 173352725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).