tris(titanium(4+));tetraphosphate;dihydrate

H4O18P4Ti3 — CID 172694967

IUPACtris(titanium(4+));tetraphosphate;dihydrate
SMILESO.O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4H3O4P.2H2O.3Ti/c4*1-5(2,3)4;;;;;/h4*(H3,1,2,3,4);2*1H2;;;/q;;;;;;3*+4/p-12
InChIKeyCESZLBJWXJGNQE-UHFFFAOYSA-B
MW559.51 g/mol
LogP-12.96
Rot. Bonds

About tris(titanium(4+));tetraphosphate;dihydrate

tris(titanium(4+));tetraphosphate;dihydrate (PubChem CID 172694967) has the molecular formula H4O18P4Ti3 and a molecular weight of 559.51 g/mol. Its IUPAC name is tris(titanium(4+));tetraphosphate;dihydrate.

Molecular Properties

Compound Nametris(titanium(4+));tetraphosphate;dihydrate
PubChem CID172694967
Molecular FormulaH4O18P4Ti3
Molecular Weight559.51 g/mol
Exact Mass559.68
IUPAC Nametris(titanium(4+));tetraphosphate;dihydrate
SMILESO.O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4H3O4P.2H2O.3Ti/c4*1-5(2,3)4;;;;;/h4*(H3,1,2,3,4);2*1H2;;;/q;;;;;;3*+4/p-12
InChIKeyCESZLBJWXJGNQE-UHFFFAOYSA-B
XLogP-12.96
TPSA408.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 5-12.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(titanium(4+));tetraphosphate;dihydrate?
The IUPAC name of tris(titanium(4+));tetraphosphate;dihydrate (CID 172694967) is tris(titanium(4+));tetraphosphate;dihydrate.
What is the SMILES notation for tris(titanium(4+));tetraphosphate;dihydrate?
The canonical SMILES for tris(titanium(4+));tetraphosphate;dihydrate is O.O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tris(titanium(4+));tetraphosphate;dihydrate?
The InChIKey is CESZLBJWXJGNQE-UHFFFAOYSA-B. The full InChI is InChI=1S/4H3O4P.2H2O.3Ti/c4*1-5(2,3)4;;;;;/h4*(H3,1,2,3,4);2*1H2;;;/q;;;;;;3*+4/p-12.
What are the key properties of tris(titanium(4+));tetraphosphate;dihydrate?
tris(titanium(4+));tetraphosphate;dihydrate has a molecular weight of 559.51 g/mol, XLogP of -12.96, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(titanium(4+));tetraphosphate;dihydrate is sourced from PubChem (CID 172694967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).