bis(3,4,5,6-tetrachlorophthalic acid);zirconium

C16H4Cl8O8Zr — CID 20995095

IUPACbis(3,4,5,6-tetrachlorophthalic acid);zirconium
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Zr]
InChIInChI=1S/2C8H2Cl4O4.Zr/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);
InChIKeyHMGNVIDJFAQOKS-UHFFFAOYSA-N
MW699.05 g/mol
LogP7.39
Rot. Bonds4

About bis(3,4,5,6-tetrachlorophthalic acid);zirconium

bis(3,4,5,6-tetrachlorophthalic acid);zirconium (PubChem CID 20995095) has the molecular formula C16H4Cl8O8Zr and a molecular weight of 699.05 g/mol. Its IUPAC name is bis(3,4,5,6-tetrachlorophthalic acid);zirconium.

Molecular Properties

Compound Namebis(3,4,5,6-tetrachlorophthalic acid);zirconium
PubChem CID20995095
Molecular FormulaC16H4Cl8O8Zr
Molecular Weight699.05 g/mol
Exact Mass693.65
IUPAC Namebis(3,4,5,6-tetrachlorophthalic acid);zirconium
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Zr]
InChIInChI=1S/2C8H2Cl4O4.Zr/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);
InChIKeyHMGNVIDJFAQOKS-UHFFFAOYSA-N
XLogP7.39
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.05
LogP ≤ 57.39
H-Bond Donors ≤ 54
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 bis(3,4,5,6-tetrachlorophthalic acid);zirconium?
The IUPAC name of bis(3,4,5,6-tetrachlorophthalic acid);zirconium (CID 20995095) is bis(3,4,5,6-tetrachlorophthalic acid);zirconium.
What is the SMILES notation for bis(3,4,5,6-tetrachlorophthalic acid);zirconium?
The canonical SMILES for bis(3,4,5,6-tetrachlorophthalic acid);zirconium is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Zr].
What is the InChIKey of bis(3,4,5,6-tetrachlorophthalic acid);zirconium?
The InChIKey is HMGNVIDJFAQOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H2Cl4O4.Zr/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);.
What are the key properties of bis(3,4,5,6-tetrachlorophthalic acid);zirconium?
bis(3,4,5,6-tetrachlorophthalic acid);zirconium has a molecular weight of 699.05 g/mol, XLogP of 7.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,5,6-tetrachlorophthalic acid);zirconium is sourced from PubChem (CID 20995095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).