4-tris(4-carboxyphenyl)silylbenzoic acid

C28H20O8Si — CID 12729347

IUPAC4-tris(4-carboxyphenyl)silylbenzoic acid
SMILESO=C(O)c1ccc([Si](c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H20O8Si/c29-25(30)17-1-9-21(10-2-17)37(22-11-3-18(4-12-22)26(31)32,23-13-5-19(6-14-23)27(33)34)24-15-7-20(8-16-24)28(35)36/h1-16H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeySVQPJYAUEQAOEU-UHFFFAOYSA-N
MW512.55 g/mol
LogP1.86
Rot. Bonds8

About 4-tris(4-carboxyphenyl)silylbenzoic acid

4-tris(4-carboxyphenyl)silylbenzoic acid (PubChem CID 12729347) has the molecular formula C28H20O8Si and a molecular weight of 512.55 g/mol. Its IUPAC name is 4-tris(4-carboxyphenyl)silylbenzoic acid.

Molecular Properties

Compound Name4-tris(4-carboxyphenyl)silylbenzoic acid
PubChem CID12729347
Molecular FormulaC28H20O8Si
Molecular Weight512.55 g/mol
Exact Mass512.09
IUPAC Name4-tris(4-carboxyphenyl)silylbenzoic acid
SMILESO=C(O)c1ccc([Si](c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H20O8Si/c29-25(30)17-1-9-21(10-2-17)37(22-11-3-18(4-12-22)26(31)32,23-13-5-19(6-14-23)27(33)34)24-15-7-20(8-16-24)28(35)36/h1-16H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeySVQPJYAUEQAOEU-UHFFFAOYSA-N
XLogP1.86
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tris(4-carboxyphenyl)silylbenzoic acid?
The IUPAC name of 4-tris(4-carboxyphenyl)silylbenzoic acid (CID 12729347) is 4-tris(4-carboxyphenyl)silylbenzoic acid.
What is the SMILES notation for 4-tris(4-carboxyphenyl)silylbenzoic acid?
The canonical SMILES for 4-tris(4-carboxyphenyl)silylbenzoic acid is O=C(O)c1ccc([Si](c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-tris(4-carboxyphenyl)silylbenzoic acid?
The InChIKey is SVQPJYAUEQAOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O8Si/c29-25(30)17-1-9-21(10-2-17)37(22-11-3-18(4-12-22)26(31)32,23-13-5-19(6-14-23)27(33)34)24-15-7-20(8-16-24)28(35)36/h1-16H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-tris(4-carboxyphenyl)silylbenzoic acid?
4-tris(4-carboxyphenyl)silylbenzoic acid has a molecular weight of 512.55 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tris(4-carboxyphenyl)silylbenzoic acid is sourced from PubChem (CID 12729347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).