barium(2+);titanium;borate;tetrahydroxide

H4BBaO7Ti-5 — CID 22597291

IUPACbarium(2+);titanium;borate;tetrahydroxide
SMILES[Ba+2].[O-]B([O-])[O-].[OH-].[OH-].[OH-].[OH-].[Ti]
InChIInChI=1S/BO3.Ba.4H2O.Ti/c2-1(3)4;;;;;;/h;;4*1H2;/q-3;+2;;;;;/p-4
InChIKeyANLKCZOPIVGMGT-UHFFFAOYSA-J
MW312.03 g/mol
LogP-5.04
Rot. Bonds

About barium(2+);titanium;borate;tetrahydroxide

barium(2+);titanium;borate;tetrahydroxide (PubChem CID 22597291) has the molecular formula H4BBaO7Ti-5 and a molecular weight of 312.03 g/mol. Its IUPAC name is barium(2+);titanium;borate;tetrahydroxide.

Molecular Properties

Compound Namebarium(2+);titanium;borate;tetrahydroxide
PubChem CID22597291
Molecular FormulaH4BBaO7Ti-5
Molecular Weight312.03 g/mol
Exact Mass312.86
IUPAC Namebarium(2+);titanium;borate;tetrahydroxide
SMILES[Ba+2].[O-]B([O-])[O-].[OH-].[OH-].[OH-].[OH-].[Ti]
InChIInChI=1S/BO3.Ba.4H2O.Ti/c2-1(3)4;;;;;;/h;;4*1H2;/q-3;+2;;;;;/p-4
InChIKeyANLKCZOPIVGMGT-UHFFFAOYSA-J
XLogP-5.04
TPSA189.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.03
LogP ≤ 5-5.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);titanium;borate;tetrahydroxide?
The IUPAC name of barium(2+);titanium;borate;tetrahydroxide (CID 22597291) is barium(2+);titanium;borate;tetrahydroxide.
What is the SMILES notation for barium(2+);titanium;borate;tetrahydroxide?
The canonical SMILES for barium(2+);titanium;borate;tetrahydroxide is [Ba+2].[O-]B([O-])[O-].[OH-].[OH-].[OH-].[OH-].[Ti].
What is the InChIKey of barium(2+);titanium;borate;tetrahydroxide?
The InChIKey is ANLKCZOPIVGMGT-UHFFFAOYSA-J. The full InChI is InChI=1S/BO3.Ba.4H2O.Ti/c2-1(3)4;;;;;;/h;;4*1H2;/q-3;+2;;;;;/p-4.
What are the key properties of barium(2+);titanium;borate;tetrahydroxide?
barium(2+);titanium;borate;tetrahydroxide has a molecular weight of 312.03 g/mol, XLogP of -5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);titanium;borate;tetrahydroxide is sourced from PubChem (CID 22597291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).