calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)

BaCaO12Ti4Zr — CID 173013014

IUPACcalcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)
SMILESO=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].[Ba+2].[Ca+2].[Zr+4]
InChIInChI=1S/Ba.Ca.12O.4Ti.Zr/q2*+2;;;;;8*-1;;;;;+4
InChIKeySEGWSOXVFUPBPO-UHFFFAOYSA-N
MW652.09 g/mol
LogP-10.76
Rot. Bonds

About calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)

calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+) (PubChem CID 173013014) has the molecular formula BaCaO12Ti4Zr and a molecular weight of 652.09 g/mol. Its IUPAC name is calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+).

Molecular Properties

Compound Namecalcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)
PubChem CID173013014
Molecular FormulaBaCaO12Ti4Zr
Molecular Weight652.09 g/mol
Exact Mass651.50
IUPAC Namecalcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)
SMILESO=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].[Ba+2].[Ca+2].[Zr+4]
InChIInChI=1S/Ba.Ca.12O.4Ti.Zr/q2*+2;;;;;8*-1;;;;;+4
InChIKeySEGWSOXVFUPBPO-UHFFFAOYSA-N
XLogP-10.76
TPSA252.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.09
LogP ≤ 5-10.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)?
The IUPAC name of calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+) (CID 173013014) is calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+).
What is the SMILES notation for calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)?
The canonical SMILES for calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+) is O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].[Ba+2].[Ca+2].[Zr+4].
What is the InChIKey of calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)?
The InChIKey is SEGWSOXVFUPBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/Ba.Ca.12O.4Ti.Zr/q2*+2;;;;;8*-1;;;;;+4.
What are the key properties of calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+)?
calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+) has a molecular weight of 652.09 g/mol, XLogP of -10.76, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;barium(2+);tetrakis(dioxido(oxo)titanium);zirconium(4+) is sourced from PubChem (CID 173013014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).