barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

C10H2BaF12O4 — CID 6260720

IUPACbarium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
SMILESO=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ba+2]
InChIInChI=1S/2C5H2F6O2.Ba/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1,12H;/q;;+2/p-2/b2*2-1-;
InChIKeyWUXISMDFUAVWSS-PAMPIZDHSA-L
MW551.43 g/mol
LogP1.47
Rot. Bonds2

About barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (PubChem CID 6260720) has the molecular formula C10H2BaF12O4 and a molecular weight of 551.43 g/mol. Its IUPAC name is barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Namebarium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
PubChem CID6260720
Molecular FormulaC10H2BaF12O4
Molecular Weight551.43 g/mol
Exact Mass551.88
IUPAC Namebarium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
SMILESO=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ba+2]
InChIInChI=1S/2C5H2F6O2.Ba/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1,12H;/q;;+2/p-2/b2*2-1-;
InChIKeyWUXISMDFUAVWSS-PAMPIZDHSA-L
XLogP1.47
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The IUPAC name of barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (CID 6260720) is barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).
What is the SMILES notation for barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The canonical SMILES for barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ba+2].
What is the InChIKey of barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The InChIKey is WUXISMDFUAVWSS-PAMPIZDHSA-L. The full InChI is InChI=1S/2C5H2F6O2.Ba/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*1,12H;/q;;+2/p-2/b2*2-1-;.
What are the key properties of barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) has a molecular weight of 551.43 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 6260720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).