tris(barium(2+));dicarbonate;diphenoxide

C14H10Ba3O8 — CID 173391623

IUPACtris(barium(2+));dicarbonate;diphenoxide
SMILESO=C([O-])[O-].O=C([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[O-]c1ccccc1.[O-]c1ccccc1
InChIInChI=1S/2C6H6O.2CH2O3.3Ba/c2*7-6-4-2-1-3-5-6;2*2-1(3)4;;;/h2*1-5,7H;2*(H2,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyUURXGDZJCJIHHL-UHFFFAOYSA-H
MW718.21 g/mol
LogP-4.52
Rot. Bonds

About tris(barium(2+));dicarbonate;diphenoxide

tris(barium(2+));dicarbonate;diphenoxide (PubChem CID 173391623) has the molecular formula C14H10Ba3O8 and a molecular weight of 718.21 g/mol. Its IUPAC name is tris(barium(2+));dicarbonate;diphenoxide.

Molecular Properties

Compound Nametris(barium(2+));dicarbonate;diphenoxide
PubChem CID173391623
Molecular FormulaC14H10Ba3O8
Molecular Weight718.21 g/mol
Exact Mass719.75
IUPAC Nametris(barium(2+));dicarbonate;diphenoxide
SMILESO=C([O-])[O-].O=C([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[O-]c1ccccc1.[O-]c1ccccc1
InChIInChI=1S/2C6H6O.2CH2O3.3Ba/c2*7-6-4-2-1-3-5-6;2*2-1(3)4;;;/h2*1-5,7H;2*(H2,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyUURXGDZJCJIHHL-UHFFFAOYSA-H
XLogP-4.52
TPSA172.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.21
LogP ≤ 5-4.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

hafnium diphenoxide
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tetrasodium;tetraphenoxide
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dilithium diphenoxide
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nickel(2+) diphenoxide
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disodium diphenoxide
CID 15819849
bis(1,1'-biphenyl);carbonate
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sodium;sulfuric acid;phenoxide
CID 160963449
disodium;hydride;phenoxide
CID 173446882
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Frequently Asked Questions

What is the IUPAC name of tris(barium(2+));dicarbonate;diphenoxide?
The IUPAC name of tris(barium(2+));dicarbonate;diphenoxide (CID 173391623) is tris(barium(2+));dicarbonate;diphenoxide.
What is the SMILES notation for tris(barium(2+));dicarbonate;diphenoxide?
The canonical SMILES for tris(barium(2+));dicarbonate;diphenoxide is O=C([O-])[O-].O=C([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[O-]c1ccccc1.[O-]c1ccccc1.
What is the InChIKey of tris(barium(2+));dicarbonate;diphenoxide?
The InChIKey is UURXGDZJCJIHHL-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H6O.2CH2O3.3Ba/c2*7-6-4-2-1-3-5-6;2*2-1(3)4;;;/h2*1-5,7H;2*(H2,2,3,4);;;/q;;;;3*+2/p-6.
What are the key properties of tris(barium(2+));dicarbonate;diphenoxide?
tris(barium(2+));dicarbonate;diphenoxide has a molecular weight of 718.21 g/mol, XLogP of -4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(barium(2+));dicarbonate;diphenoxide is sourced from PubChem (CID 173391623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).