tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))

C44H48Cl4O12Ru2 — CID 139114653

IUPACtetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.[Ru+2].[Ru+2]
InChIInChI=1S/4C7H5ClO2.4C4H8O.2Ru/c4*8-6-4-2-1-3-5(6)7(9)10;4*1-2-4-5-3-1;;/h4*1-4H,(H,9,10);4*1-4H2;;/q;;;;;;;;2*+2/p-4
InChIKeyYVFVZDAUIAHAPI-UHFFFAOYSA-J
MW1112.81 g/mol
LogP6.00
Rot. Bonds4

About tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))

tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+)) (PubChem CID 139114653) has the molecular formula C44H48Cl4O12Ru2 and a molecular weight of 1112.81 g/mol. Its IUPAC name is tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+)).

Molecular Properties

Compound Nametetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))
PubChem CID139114653
Molecular FormulaC44H48Cl4O12Ru2
Molecular Weight1112.81 g/mol
Exact Mass1112.00
IUPAC Nametetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.[Ru+2].[Ru+2]
InChIInChI=1S/4C7H5ClO2.4C4H8O.2Ru/c4*8-6-4-2-1-3-5(6)7(9)10;4*1-2-4-5-3-1;;/h4*1-4H,(H,9,10);4*1-4H2;;/q;;;;;;;;2*+2/p-4
InChIKeyYVFVZDAUIAHAPI-UHFFFAOYSA-J
XLogP6.00
TPSA197.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.81
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

[Mo2(O2C-Ph-p-Cl)4],2(THF)
CID 139044829
Dicopper;tetrakis(2-chlorobenzoate);dihydrate
CID 139053418
Oxolane;bis(ruthenium(2+));tetrabenzoate
CID 139130503
Tetrazinc;octakis(2,6-dichlorobenzoate);oxolane
CID 139132837
Hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)
CID 139166054
Oxolane;bis(ruthenium(2+));tetrakis(2,4,5-trichlorobenzoate)
CID 139166056
Oxolane;bis(ruthenium(2+));tetrakis(3,4,5-trichlorobenzoate)
CID 139166058
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
CID 18961579
CID 18961579
Tetrakis(2-chlorobenzoate);uranium(4+)
CID 51035190

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))?
The IUPAC name of tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+)) (CID 139114653) is tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+)).
What is the SMILES notation for tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))?
The canonical SMILES for tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+)) is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.O=C([O-])c1ccccc1Cl.[Ru+2].[Ru+2].
What is the InChIKey of tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))?
The InChIKey is YVFVZDAUIAHAPI-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5ClO2.4C4H8O.2Ru/c4*8-6-4-2-1-3-5(6)7(9)10;4*1-2-4-5-3-1;;/h4*1-4H,(H,9,10);4*1-4H2;;/q;;;;;;;;2*+2/p-4.
What are the key properties of tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+))?
tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+)) has a molecular weight of 1112.81 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-chlorobenzoate);oxolane;bis(ruthenium(2+)) is sourced from PubChem (CID 139114653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).