barium(2+);hexakis(butan-1-olate);titanium(4+)

C24H54BaO6Ti — CID 159496938

IUPACbarium(2+);hexakis(butan-1-olate);titanium(4+)
SMILESCCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Ba+2].[Ti+4]
InChIInChI=1S/6C4H9O.Ba.Ti/c6*1-2-3-4-5;;/h6*2-4H2,1H3;;/q6*-1;+2;+4
InChIKeyLYXAMSAOPKFSAO-UHFFFAOYSA-N
MW623.89 g/mol
LogP0.50
Rot. Bonds12

About barium(2+);hexakis(butan-1-olate);titanium(4+)

barium(2+);hexakis(butan-1-olate);titanium(4+) (PubChem CID 159496938) has the molecular formula C24H54BaO6Ti and a molecular weight of 623.89 g/mol. Its IUPAC name is barium(2+);hexakis(butan-1-olate);titanium(4+).

Molecular Properties

Compound Namebarium(2+);hexakis(butan-1-olate);titanium(4+)
PubChem CID159496938
Molecular FormulaC24H54BaO6Ti
Molecular Weight623.89 g/mol
Exact Mass624.25
IUPAC Namebarium(2+);hexakis(butan-1-olate);titanium(4+)
SMILESCCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Ba+2].[Ti+4]
InChIInChI=1S/6C4H9O.Ba.Ti/c6*1-2-3-4-5;;/h6*2-4H2,1H3;;/q6*-1;+2;+4
InChIKeyLYXAMSAOPKFSAO-UHFFFAOYSA-N
XLogP0.50
TPSA138.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.89
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of barium(2+);hexakis(butan-1-olate);titanium(4+)?
The IUPAC name of barium(2+);hexakis(butan-1-olate);titanium(4+) (CID 159496938) is barium(2+);hexakis(butan-1-olate);titanium(4+).
What is the SMILES notation for barium(2+);hexakis(butan-1-olate);titanium(4+)?
The canonical SMILES for barium(2+);hexakis(butan-1-olate);titanium(4+) is CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Ba+2].[Ti+4].
What is the InChIKey of barium(2+);hexakis(butan-1-olate);titanium(4+)?
The InChIKey is LYXAMSAOPKFSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H9O.Ba.Ti/c6*1-2-3-4-5;;/h6*2-4H2,1H3;;/q6*-1;+2;+4.
What are the key properties of barium(2+);hexakis(butan-1-olate);titanium(4+)?
barium(2+);hexakis(butan-1-olate);titanium(4+) has a molecular weight of 623.89 g/mol, XLogP of 0.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hexakis(butan-1-olate);titanium(4+) is sourced from PubChem (CID 159496938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).