4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid

C26H18Br2O4Si — CID 3075962

IUPAC4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1[Si](c1ccccc1)(c1ccccc1)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C26H18Br2O4Si/c27-17-11-13-21(25(29)30)23(15-17)33(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-16-18(28)12-14-22(24)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyVDCVXWYFVKBEOI-UHFFFAOYSA-N
MW582.32 g/mol
LogP3.99
Rot. Bonds6

About 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid

4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid (PubChem CID 3075962) has the molecular formula C26H18Br2O4Si and a molecular weight of 582.32 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid
PubChem CID3075962
Molecular FormulaC26H18Br2O4Si
Molecular Weight582.32 g/mol
Exact Mass579.93
IUPAC Name4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1[Si](c1ccccc1)(c1ccccc1)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C26H18Br2O4Si/c27-17-11-13-21(25(29)30)23(15-17)33(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-16-18(28)12-14-22(24)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyVDCVXWYFVKBEOI-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 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid (CID 3075962) is 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid is O=C(O)c1ccc(Br)cc1[Si](c1ccccc1)(c1ccccc1)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid?
The InChIKey is VDCVXWYFVKBEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2O4Si/c27-17-11-13-21(25(29)30)23(15-17)33(19-7-3-1-4-8-19,20-9-5-2-6-10-20)24-16-18(28)12-14-22(24)26(31)32/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid?
4-bromo-2-[(5-bromo-2-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 4-bromo-2-[(5-bromo-2-carboxyphenyl)-diphenylsilyl]benzoic acid is sourced from PubChem (CID 3075962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).