bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide

C20H12O20Zn6-8 — CID 5246120

IUPACbis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
SMILESO=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-].O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/2C10H6O8.4H2O.6Zn/c2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;;;;;;;;;/h2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);4*1H2;;;;;;/p-8
InChIKeyKJQBJWMPSHFFIL-UHFFFAOYSA-F
MW964.64 g/mol
LogP-5.10
Rot. Bonds8

About bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide

bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide (PubChem CID 5246120) has the molecular formula C20H12O20Zn6-8 and a molecular weight of 964.64 g/mol. Its IUPAC name is bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide.

Molecular Properties

Compound Namebis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
PubChem CID5246120
Molecular FormulaC20H12O20Zn6-8
Molecular Weight964.64 g/mol
Exact Mass955.57
IUPAC Namebis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
SMILESO=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-].O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/2C10H6O8.4H2O.6Zn/c2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;;;;;;;;;/h2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);4*1H2;;;;;;/p-8
InChIKeyKJQBJWMPSHFFIL-UHFFFAOYSA-F
XLogP-5.10
TPSA429.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.64
LogP ≤ 5-5.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,4,5-tricarboxybenzoate
CID 100958061
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
lithium 2-carboxybenzoate
CID 67386197
2-carboxybenzoate;rubidium(1+)
CID 23665340
2-carboxybenzoate;thallium(1+)
CID 101403196

Frequently Asked Questions

What is the IUPAC name of bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide?
The IUPAC name of bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide (CID 5246120) is bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide.
What is the SMILES notation for bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide?
The canonical SMILES for bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide is O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-].O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide?
The InChIKey is KJQBJWMPSHFFIL-UHFFFAOYSA-F. The full InChI is InChI=1S/2C10H6O8.4H2O.6Zn/c2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;;;;;;;;;/h2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);4*1H2;;;;;;/p-8.
What are the key properties of bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide?
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide has a molecular weight of 964.64 g/mol, XLogP of -5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide is sourced from PubChem (CID 5246120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).