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

C42H38Cl12O10Ru2 — CID 139166054

IUPAChexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)
SMILESC1CCOC1.C1CCOC1.CCCCCC.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.[Ru+2].[Ru+2]
InChIInChI=1S/4C7H3Cl3O2.C6H14.2C4H8O.2Ru/c4*8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-5-6-4-2;2*1-2-4-5-3-1;;/h4*1-2H,(H,11,12);3-6H2,1-2H3;2*1-4H2;;/q;;;;;;;2*+2/p-4
InChIKeyLHTMLEBDCCXGTP-UHFFFAOYSA-J
MW1330.33 g/mol
LogP12.22
Rot. Bonds7

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

hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate) (PubChem CID 139166054) has the molecular formula C42H38Cl12O10Ru2 and a molecular weight of 1330.33 g/mol. Its IUPAC name is hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate).

Molecular Properties

Compound Namehexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)
PubChem CID139166054
Molecular FormulaC42H38Cl12O10Ru2
Molecular Weight1330.33 g/mol
Exact Mass1325.68
IUPAC Namehexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)
SMILESC1CCOC1.C1CCOC1.CCCCCC.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.[Ru+2].[Ru+2]
InChIInChI=1S/4C7H3Cl3O2.C6H14.2C4H8O.2Ru/c4*8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-5-6-4-2;2*1-2-4-5-3-1;;/h4*1-2H,(H,11,12);3-6H2,1-2H3;2*1-4H2;;/q;;;;;;;2*+2/p-4
InChIKeyLHTMLEBDCCXGTP-UHFFFAOYSA-J
XLogP12.22
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.33
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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2-(2-propylcyclopropyl)ethyl 2,3,5-trichlorobenzoate
CID 141304174
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565

Frequently Asked Questions

What is the IUPAC name of hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)?
The IUPAC name of hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate) (CID 139166054) is hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate).
What is the SMILES notation for hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)?
The canonical SMILES for hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate) is C1CCOC1.C1CCOC1.CCCCCC.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.O=C([O-])c1cc(Cl)cc(Cl)c1Cl.[Ru+2].[Ru+2].
What is the InChIKey of hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)?
The InChIKey is LHTMLEBDCCXGTP-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H3Cl3O2.C6H14.2C4H8O.2Ru/c4*8-3-1-4(7(11)12)6(10)5(9)2-3;1-3-5-6-4-2;2*1-2-4-5-3-1;;/h4*1-2H,(H,11,12);3-6H2,1-2H3;2*1-4H2;;/q;;;;;;;2*+2/p-4.
What are the key properties of hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate)?
hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate) has a molecular weight of 1330.33 g/mol, XLogP of 12.22, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;oxolane;bis(ruthenium(2+));tetrakis(2,3,5-trichlorobenzoate) is sourced from PubChem (CID 139166054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).