2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid

C26H18Br2O4Si — CID 3075961

IUPAC2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid
SMILESO=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2Br)c1Br
InChIInChI=1S/C26H18Br2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyZNZMNQXFOHBMES-UHFFFAOYSA-N
MW582.32 g/mol
LogP3.99
Rot. Bonds6

About 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid

2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid (PubChem CID 3075961) has the molecular formula C26H18Br2O4Si and a molecular weight of 582.32 g/mol. Its IUPAC name is 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid
PubChem CID3075961
Molecular FormulaC26H18Br2O4Si
Molecular Weight582.32 g/mol
Exact Mass579.93
IUPAC Name2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid
SMILESO=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2Br)c1Br
InChIInChI=1S/C26H18Br2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyZNZMNQXFOHBMES-UHFFFAOYSA-N
XLogP3.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.32
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid?
The IUPAC name of 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid (CID 3075961) is 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid.
What is the SMILES notation for 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid?
The canonical SMILES for 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid is O=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2Br)c1Br.
What is the InChIKey of 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid?
The InChIKey is ZNZMNQXFOHBMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid?
2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid has a molecular weight of 582.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(2-bromo-3-carboxyphenyl)-diphenylsilyl]benzoic acid is sourced from PubChem (CID 3075961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).