oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)

C36H24Cl12O10Ru2 — CID 139166058

IUPACoxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)
SMILESC1CCOC1.C1CCOC1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.[Ru+2].[Ru+2]
InChIInChI=1S/4C7H3Cl3O2.2C4H8O.2Ru/c4*8-4-1-3(7(11)12)2-5(9)6(4)10;2*1-2-4-5-3-1;;/h4*1-2H,(H,11,12);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyLEESTLSCWYJUAB-UHFFFAOYSA-J
MW1244.15 g/mol
LogP9.63
Rot. Bonds4

About oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)

oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate) (PubChem CID 139166058) has the molecular formula C36H24Cl12O10Ru2 and a molecular weight of 1244.15 g/mol. Its IUPAC name is oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate).

Molecular Properties

Compound Nameoxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)
PubChem CID139166058
Molecular FormulaC36H24Cl12O10Ru2
Molecular Weight1244.15 g/mol
Exact Mass1239.57
IUPAC Nameoxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)
SMILESC1CCOC1.C1CCOC1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.[Ru+2].[Ru+2]
InChIInChI=1S/4C7H3Cl3O2.2C4H8O.2Ru/c4*8-4-1-3(7(11)12)2-5(9)6(4)10;2*1-2-4-5-3-1;;/h4*1-2H,(H,11,12);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyLEESTLSCWYJUAB-UHFFFAOYSA-J
XLogP9.63
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001244.15
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[Mo2(O2C-Ph-p-Cl)4],2(THF)
CID 139044829
Tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))
CID 139114653
Hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)
CID 139166054
Oxolane;bis(ruthenium(2+));tetrakis(2,4,5-trichlorobenzoate)
CID 139166056
Octakis(3,4-dichlorobenzoate);oxolane;tetrakis(ruthenium(2+))
CID 139166059
Tetrakis(3,5-dichlorobenzoate);hexane;oxolane;bis(ruthenium(2+))
CID 139166060
Tetrakis(3-chlorobenzoate);oxolane;bis(ruthenium(2+))
CID 139166061

Frequently Asked Questions

What is the IUPAC name of oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)?
The IUPAC name of oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate) (CID 139166058) is oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate).
What is the SMILES notation for oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)?
The canonical SMILES for oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate) is C1CCOC1.C1CCOC1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1.[Ru+2].[Ru+2].
What is the InChIKey of oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)?
The InChIKey is LEESTLSCWYJUAB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H3Cl3O2.2C4H8O.2Ru/c4*8-4-1-3(7(11)12)2-5(9)6(4)10;2*1-2-4-5-3-1;;/h4*1-2H,(H,11,12);2*1-4H2;;/q;;;;;;2*+2/p-4.
What are the key properties of oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)?
oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate) has a molecular weight of 1244.15 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate) is sourced from PubChem (CID 139166058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).