copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)

C14BaCuF21GdO14 — CID 174678543

IUPACcopper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ba+2].[Cu+2].[Gd+3]
InChIInChI=1S/7C2HF3O2.Ba.Cu.Gd/c7*3-2(4,5)1(6)7;;;/h7*(H,6,7);;;/q;;;;;;;2*+2;+3/p-7
InChIKeyDFBSFPOTONEIEP-UHFFFAOYSA-G
MW1149.22 g/mol
LogP-5.29
Rot. Bonds

About copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)

copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate) (PubChem CID 174678543) has the molecular formula C14BaCuF21GdO14 and a molecular weight of 1149.22 g/mol. Its IUPAC name is copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namecopper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)
PubChem CID174678543
Molecular FormulaC14BaCuF21GdO14
Molecular Weight1149.22 g/mol
Exact Mass1149.65
IUPAC Namecopper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ba+2].[Cu+2].[Gd+3]
InChIInChI=1S/7C2HF3O2.Ba.Cu.Gd/c7*3-2(4,5)1(6)7;;;/h7*(H,6,7);;;/q;;;;;;;2*+2;+3/p-7
InChIKeyDFBSFPOTONEIEP-UHFFFAOYSA-G
XLogP-5.29
TPSA280.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.22
LogP ≤ 5-5.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
sodium 2,2,2-trifluoroacetate
CID 517019
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
sodium;2,2,2-trifluoroacetate;hydrate
CID 141088528
oxygen(2-);titanium(4+);2,2,2-trifluoroacetate
CID 157418814
copper(1+);2,2,2-trifluoroacetate;tetrahydrate
CID 175128505
2,2,2-trifluoroacetate acetate
CID 19379527
lithium;boric acid;2,2,2-trifluoroacetate
CID 159468247
potassium;phosphoric acid;2,2,2-trifluoroacetate
CID 175199303
carbamoylazanium;2,2,2-trifluoroacetate
CID 139614468

Frequently Asked Questions

What is the IUPAC name of copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)?
The IUPAC name of copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate) (CID 174678543) is copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate).
What is the SMILES notation for copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)?
The canonical SMILES for copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ba+2].[Cu+2].[Gd+3].
What is the InChIKey of copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)?
The InChIKey is DFBSFPOTONEIEP-UHFFFAOYSA-G. The full InChI is InChI=1S/7C2HF3O2.Ba.Cu.Gd/c7*3-2(4,5)1(6)7;;;/h7*(H,6,7);;;/q;;;;;;;2*+2;+3/p-7.
What are the key properties of copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)?
copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate) has a molecular weight of 1149.22 g/mol, XLogP of -5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 174678543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).