tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate

C60H56F24O20Ru4 — CID 139168352

IUPACtetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/4C9H4F6O2.4C4H8O.4C2H4O2.4Ru/c4*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17;4*1-2-4-5-3-1;4*1-2(3)4;;;;/h4*1-3H,(H,16,17);4*1-4H2;4*1H3,(H,3,4);;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyDSECGKVVFOAMCW-UHFFFAOYSA-F
MW1957.32 g/mol
LogP6.55
Rot. Bonds4

About tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate

tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate (PubChem CID 139168352) has the molecular formula C60H56F24O20Ru4 and a molecular weight of 1957.32 g/mol. Its IUPAC name is tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate.

Molecular Properties

Compound Nametetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate
PubChem CID139168352
Molecular FormulaC60H56F24O20Ru4
Molecular Weight1957.32 g/mol
Exact Mass1959.92
IUPAC Nametetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.[Ru+2].[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/4C9H4F6O2.4C4H8O.4C2H4O2.4Ru/c4*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17;4*1-2-4-5-3-1;4*1-2(3)4;;;;/h4*1-3H,(H,16,17);4*1-4H2;4*1H3,(H,3,4);;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyDSECGKVVFOAMCW-UHFFFAOYSA-F
XLogP6.55
TPSA357.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001957.32
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

Oxolane;bis(ruthenium(2+));tetrakis(2-(trifluoromethyl)benzoate)
CID 139142716
Oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate
CID 139142717
Bis(2,6-bis(trifluoromethyl)benzoate);oxolane;propanoate;bis(ruthenium(2+))
CID 139168353
Bis(2,6-bis(trifluoromethyl)benzoate);butanoate;oxolane;bis(ruthenium(2+))
CID 139168354
Bis(2,6-bis(trifluoromethyl)benzoate);oxolane;bis(pentanoate);bis(ruthenium(2+))
CID 139168355
Bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))
CID 139168356
5-[4-[2-[4-(1,3-Dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
CID 158038917
Tetrakis(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;propane
CID 160182235
Tetrakis(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane
CID 160183837
4-(1,3-Dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;ethane
CID 160193465
Tetrakis(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane
CID 161787311
Tetrakis(2-benzofuran-1,3-dione);1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;propane
CID 161983927

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate?
The IUPAC name of tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate (CID 139168352) is tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate.
What is the SMILES notation for tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate?
The canonical SMILES for tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.[Ru+2].[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate?
The InChIKey is DSECGKVVFOAMCW-UHFFFAOYSA-F. The full InChI is InChI=1S/4C9H4F6O2.4C4H8O.4C2H4O2.4Ru/c4*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17;4*1-2-4-5-3-1;4*1-2(3)4;;;;/h4*1-3H,(H,16,17);4*1-4H2;4*1H3,(H,3,4);;;;/q;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate?
tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate has a molecular weight of 1957.32 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate is sourced from PubChem (CID 139168352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).