aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)

C24H9AlCl12O8 — CID 173337165

IUPACaluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)
SMILES[Al+3].[H+].[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl
InChIInChI=1S/4C6H3Cl3O2.Al/c4*7-2-1-3(10)5(9)6(11)4(2)8;/h4*1,10-11H;/q;;;;+3/p-3
InChIKeyHHOCDBHLANTOLJ-UHFFFAOYSA-K
MW877.75 g/mol
LogP9.44
Rot. Bonds

About aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)

aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate) (PubChem CID 173337165) has the molecular formula C24H9AlCl12O8 and a molecular weight of 877.75 g/mol. Its IUPAC name is aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate).

Molecular Properties

Compound Namealuminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)
PubChem CID173337165
Molecular FormulaC24H9AlCl12O8
Molecular Weight877.75 g/mol
Exact Mass871.64
IUPAC Namealuminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)
SMILES[Al+3].[H+].[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl
InChIInChI=1S/4C6H3Cl3O2.Al/c4*7-2-1-3(10)5(9)6(11)4(2)8;/h4*1,10-11H;/q;;;;+3/p-3
InChIKeyHHOCDBHLANTOLJ-UHFFFAOYSA-K
XLogP9.44
TPSA173.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.75
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)?
The IUPAC name of aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate) (CID 173337165) is aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate).
What is the SMILES notation for aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)?
The canonical SMILES for aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate) is [Al+3].[H+].[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl.[O-]c1c(Cl)c(O)cc(Cl)c1Cl.
What is the InChIKey of aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)?
The InChIKey is HHOCDBHLANTOLJ-UHFFFAOYSA-K. The full InChI is InChI=1S/4C6H3Cl3O2.Al/c4*7-2-1-3(10)5(9)6(11)4(2)8;/h4*1,10-11H;/q;;;;+3/p-3.
What are the key properties of aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate)?
aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate) has a molecular weight of 877.75 g/mol, XLogP of 9.44, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;hydron;tetrakis(2,3,6-trichloro-5-hydroxyphenolate) is sourced from PubChem (CID 173337165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).