pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate

C67H37Na5O50 — CID 173357348

IUPACpentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
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.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.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-].O=C([O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/6C10H6O8.C7H6O2.5Na/c6*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;8-7(9)6-4-2-1-3-5-6;;;;;/h6*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,(H,8,9);;;;;/q;;;;;;;5*+1/p-5
InChIKeyWFHFBQJLMZURAN-UHFFFAOYSA-I
MW1756.93 g/mol
LogP-17.39
Rot. Bonds25

About pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate

pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate (PubChem CID 173357348) has the molecular formula C67H37Na5O50 and a molecular weight of 1756.93 g/mol. Its IUPAC name is pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate.

Molecular Properties

Compound Namepentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
PubChem CID173357348
Molecular FormulaC67H37Na5O50
Molecular Weight1756.93 g/mol
Exact Mass1755.98
IUPAC Namepentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
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.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.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-].O=C([O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/6C10H6O8.C7H6O2.5Na/c6*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;8-7(9)6-4-2-1-3-5-6;;;;;/h6*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,(H,8,9);;;;;/q;;;;;;;5*+1/p-5
InChIKeyWFHFBQJLMZURAN-UHFFFAOYSA-I
XLogP-17.39
TPSA946.65 Ų
H-Bond Donors20
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.93
LogP ≤ 5-17.39
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1030

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Related Compounds

sodium 2,4,5-tricarboxybenzoate
CID 100958061
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
sodium;formaldehyde;benzoate
CID 159976581
azanium benzoate
CID 15830
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421

Frequently Asked Questions

What is the IUPAC name of pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate?
The IUPAC name of pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate (CID 173357348) is pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate.
What is the SMILES notation for pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate?
The canonical SMILES for pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate 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.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.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-].O=C([O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate?
The InChIKey is WFHFBQJLMZURAN-UHFFFAOYSA-I. The full InChI is InChI=1S/6C10H6O8.C7H6O2.5Na/c6*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;8-7(9)6-4-2-1-3-5-6;;;;;/h6*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,(H,8,9);;;;;/q;;;;;;;5*+1/p-5.
What are the key properties of pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate?
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate has a molecular weight of 1756.93 g/mol, XLogP of -17.39, 25 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate is sourced from PubChem (CID 173357348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).