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

C36H40F12O10Ru2 — CID 139168356

IUPACbis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))
SMILESC1CCOC1.C1CCOC1.CC(C)(C)C(=O)[O-].CC(C)(C)C(=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.[Ru+2].[Ru+2]
InChIInChI=1S/2C9H4F6O2.2C5H10O2.2C4H8O.2Ru/c2*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17;2*1-5(2,3)4(6)7;2*1-2-4-5-3-1;;/h2*1-3H,(H,16,17);2*1-3H3,(H,6,7);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyKVFZHHHPBLEELJ-UHFFFAOYSA-J
MW1062.82 g/mol
LogP5.33
Rot. Bonds2

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

bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+)) (PubChem CID 139168356) has the molecular formula C36H40F12O10Ru2 and a molecular weight of 1062.82 g/mol. Its IUPAC name is bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+)).

Molecular Properties

Compound Namebis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))
PubChem CID139168356
Molecular FormulaC36H40F12O10Ru2
Molecular Weight1062.82 g/mol
Exact Mass1064.05
IUPAC Namebis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))
SMILESC1CCOC1.C1CCOC1.CC(C)(C)C(=O)[O-].CC(C)(C)C(=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.[Ru+2].[Ru+2]
InChIInChI=1S/2C9H4F6O2.2C5H10O2.2C4H8O.2Ru/c2*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17;2*1-5(2,3)4(6)7;2*1-2-4-5-3-1;;/h2*1-3H,(H,16,17);2*1-3H3,(H,6,7);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyKVFZHHHPBLEELJ-UHFFFAOYSA-J
XLogP5.33
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.82
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Oxolane;bis(ruthenium(2+));tetrakis(2-(trifluoromethyl)benzoate)
CID 139142716
Tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate
CID 139168352
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
Hexyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-hexoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743563
Decyl 2-[2-(3-decoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate
CID 139743577
Octyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-octoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743578
Nonyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-nonoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743599
Heptyl 2-[1,1,1,3,3,3-hexafluoro-2-(3-heptoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743612
Bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044573
Bis(4-fluorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044824

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))?
The IUPAC name of bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+)) (CID 139168356) is bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+)).
What is the SMILES notation for bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))?
The canonical SMILES for bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+)) is C1CCOC1.C1CCOC1.CC(C)(C)C(=O)[O-].CC(C)(C)C(=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.[Ru+2].[Ru+2].
What is the InChIKey of bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))?
The InChIKey is KVFZHHHPBLEELJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C9H4F6O2.2C5H10O2.2C4H8O.2Ru/c2*10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17;2*1-5(2,3)4(6)7;2*1-2-4-5-3-1;;/h2*1-3H,(H,16,17);2*1-3H3,(H,6,7);2*1-4H2;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))?
bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+)) has a molecular weight of 1062.82 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+)) is sourced from PubChem (CID 139168356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).