tris(barium(2+));diborate;dihydrate

H4B2Ba3O8 — CID 157172386

IUPACtris(barium(2+));diborate;dihydrate
SMILESO.O.[Ba+2].[Ba+2].[Ba+2].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/2BO3.3Ba.2H2O/c2*2-1(3)4;;;;;/h;;;;;2*1H2/q2*-3;3*+2;;
InChIKeyANPVVCFMVWMITR-UHFFFAOYSA-N
MW565.63 g/mol
LogP-10.69
Rot. Bonds

About tris(barium(2+));diborate;dihydrate

tris(barium(2+));diborate;dihydrate (PubChem CID 157172386) has the molecular formula H4B2Ba3O8 and a molecular weight of 565.63 g/mol. Its IUPAC name is tris(barium(2+));diborate;dihydrate.

Molecular Properties

Compound Nametris(barium(2+));diborate;dihydrate
PubChem CID157172386
Molecular FormulaH4B2Ba3O8
Molecular Weight565.63 g/mol
Exact Mass567.72
IUPAC Nametris(barium(2+));diborate;dihydrate
SMILESO.O.[Ba+2].[Ba+2].[Ba+2].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/2BO3.3Ba.2H2O/c2*2-1(3)4;;;;;/h;;;;;2*1H2/q2*-3;3*+2;;
InChIKeyANPVVCFMVWMITR-UHFFFAOYSA-N
XLogP-10.69
TPSA201.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 5-10.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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trisodium;borate;trihydrate
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dodecasodium;tetraborate;decahydrate
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magnesium;sodium;borate;hydrate
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CID 22013254
calcium;lanthanum(3+);borate;hydrate
CID 172832291
gallium;sodium;barium(2+);diborate
CID 174813964
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Frequently Asked Questions

What is the IUPAC name of tris(barium(2+));diborate;dihydrate?
The IUPAC name of tris(barium(2+));diborate;dihydrate (CID 157172386) is tris(barium(2+));diborate;dihydrate.
What is the SMILES notation for tris(barium(2+));diborate;dihydrate?
The canonical SMILES for tris(barium(2+));diborate;dihydrate is O.O.[Ba+2].[Ba+2].[Ba+2].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of tris(barium(2+));diborate;dihydrate?
The InChIKey is ANPVVCFMVWMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/2BO3.3Ba.2H2O/c2*2-1(3)4;;;;;/h;;;;;2*1H2/q2*-3;3*+2;;.
What are the key properties of tris(barium(2+));diborate;dihydrate?
tris(barium(2+));diborate;dihydrate has a molecular weight of 565.63 g/mol, XLogP of -10.69, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(barium(2+));diborate;dihydrate is sourced from PubChem (CID 157172386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).