tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium

C24H3Cl20O4Th- — CID 176885583

IUPACtris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Th]
InChIInChI=1S/4C6HCl5O.Th/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;/h4*12H;/p-1
InChIKeyVWFXZPVTZMMDLZ-UHFFFAOYSA-M
MW1296.38 g/mol
LogP18.00
Rot. Bonds

About tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium

tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium (PubChem CID 176885583) has the molecular formula C24H3Cl20O4Th- and a molecular weight of 1296.38 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium
PubChem CID176885583
Molecular FormulaC24H3Cl20O4Th-
Molecular Weight1296.38 g/mol
Exact Mass1286.42
IUPAC Nametris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Th]
InChIInChI=1S/4C6HCl5O.Th/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;/h4*12H;/p-1
InChIKeyVWFXZPVTZMMDLZ-UHFFFAOYSA-M
XLogP18.00
TPSA83.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.38
LogP ≤ 518.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium?
The IUPAC name of tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium (CID 176885583) is tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium.
What is the SMILES notation for tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium?
The canonical SMILES for tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium is Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Th].
What is the InChIKey of tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium?
The InChIKey is VWFXZPVTZMMDLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/4C6HCl5O.Th/c4*7-1-2(8)4(10)6(12)5(11)3(1)9;/h4*12H;/p-1.
What are the key properties of tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium?
tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium has a molecular weight of 1296.38 g/mol, XLogP of 18.00, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentachlorophenol);2,3,4,5,6-pentachlorophenolate;thorium is sourced from PubChem (CID 176885583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).