oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate

C80H64B2F32O20Ru4 — CID 139142717

IUPACoxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.F[B-](F)(F)F.F[B-](F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.[Ru+2].[Ru+2].[Ru+3].[Ru+3]
InChIInChI=1S/8C8H5F3O2.4C4H8O.2BF4.4Ru/c8*9-8(10,11)6-4-2-1-3-5(6)7(12)13;4*1-2-4-5-3-1;2*2-1(3,4)5;;;;/h8*1-4H,(H,12,13);4*1-4H2;;;;;;/q;;;;;;;;;;;;2*-1;2*+2;2*+3/p-8
InChIKeyBJAUCQKZULDMPI-UHFFFAOYSA-F
MW2379.21 g/mol
LogP14.33
Rot. Bonds8

About oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate

oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate (PubChem CID 139142717) has the molecular formula C80H64B2F32O20Ru4 and a molecular weight of 2379.21 g/mol. Its IUPAC name is oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate.

Molecular Properties

Compound Nameoxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate
PubChem CID139142717
Molecular FormulaC80H64B2F32O20Ru4
Molecular Weight2379.21 g/mol
Exact Mass2381.98
IUPAC Nameoxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.F[B-](F)(F)F.F[B-](F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.[Ru+2].[Ru+2].[Ru+3].[Ru+3]
InChIInChI=1S/8C8H5F3O2.4C4H8O.2BF4.4Ru/c8*9-8(10,11)6-4-2-1-3-5(6)7(12)13;4*1-2-4-5-3-1;2*2-1(3,4)5;;;;/h8*1-4H,(H,12,13);4*1-4H2;;;;;;/q;;;;;;;;;;;;2*-1;2*+2;2*+3/p-8
InChIKeyBJAUCQKZULDMPI-UHFFFAOYSA-F
XLogP14.33
TPSA357.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002379.21
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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
[Mo2(O2C-Ph-p-F)4],2THF
CID 139044828
Mo2(O O C C6 F5)4
CID 139081972
Dicopper;tetrakis(4-benzoylbenzoate);oxolane
CID 139094511
Octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane
CID 139118904
Oxolane;bis(ruthenium(2+));tetrabenzoate
CID 139130503
Tetrakis(naphthalene-1-carboxylate);oxolane;bis(ruthenium(2+))
CID 139130504
Octakis(anthracene-9-carboxylate);oxolane;tetrakis(ruthenium(2+))
CID 139130505

Frequently Asked Questions

What is the IUPAC name of oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate?
The IUPAC name of oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate (CID 139142717) is oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate.
What is the SMILES notation for oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate?
The canonical SMILES for oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.F[B-](F)(F)F.F[B-](F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.O=C([O-])c1ccccc1C(F)(F)F.[Ru+2].[Ru+2].[Ru+3].[Ru+3].
What is the InChIKey of oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate?
The InChIKey is BJAUCQKZULDMPI-UHFFFAOYSA-F. The full InChI is InChI=1S/8C8H5F3O2.4C4H8O.2BF4.4Ru/c8*9-8(10,11)6-4-2-1-3-5(6)7(12)13;4*1-2-4-5-3-1;2*2-1(3,4)5;;;;/h8*1-4H,(H,12,13);4*1-4H2;;;;;;/q;;;;;;;;;;;;2*-1;2*+2;2*+3/p-8.
What are the key properties of oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate?
oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate has a molecular weight of 2379.21 g/mol, XLogP of 14.33, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate is sourced from PubChem (CID 139142717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).