barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)

C24H28BaF6O4 — CID 90471783

IUPACbarium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.[Ba+2]
InChIInChI=1S/2C12H15F3O2.Ba/c2*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h2*6,17H,4-5H2,1-3H3;/q;;+2/p-2/b2*9-7-;/t2*6-,11+;/m11./s1
InChIKeyLGSBEDXATSQGDM-XITIRWOJSA-L
MW631.80 g/mol
LogP4.00
Rot. Bonds

About barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)

barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate) (PubChem CID 90471783) has the molecular formula C24H28BaF6O4 and a molecular weight of 631.80 g/mol. Its IUPAC name is barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate).

Molecular Properties

Compound Namebarium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
PubChem CID90471783
Molecular FormulaC24H28BaF6O4
Molecular Weight631.80 g/mol
Exact Mass632.09
IUPAC Namebarium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.[Ba+2]
InChIInChI=1S/2C12H15F3O2.Ba/c2*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h2*6,17H,4-5H2,1-3H3;/q;;+2/p-2/b2*9-7-;/t2*6-,11+;/m11./s1
InChIKeyLGSBEDXATSQGDM-XITIRWOJSA-L
XLogP4.00
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 54.00
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((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)?
The IUPAC name of barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate) (CID 90471783) is barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate).
What is the SMILES notation for barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)?
The canonical SMILES for barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate) is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(\[O-])C(F)(F)F.[Ba+2].
What is the InChIKey of barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)?
The InChIKey is LGSBEDXATSQGDM-XITIRWOJSA-L. The full InChI is InChI=1S/2C12H15F3O2.Ba/c2*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h2*6,17H,4-5H2,1-3H3;/q;;+2/p-2/b2*9-7-;/t2*6-,11+;/m11./s1.
What are the key properties of barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)?
barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate) has a molecular weight of 631.80 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate) is sourced from PubChem (CID 90471783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).