3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid

C26H14Br2O4Si — CID 23550299

IUPAC3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[Si]1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(C(=O)O)ccc1-2
InChIInChI=1S/C26H14Br2O4Si/c27-15-3-7-19-20-8-4-16(28)12-24(20)33(23(19)11-15)21-9-13(25(29)30)1-5-17(21)18-6-2-14(26(31)32)10-22(18)33/h1-12H,(H,29,30)(H,31,32)
InChIKeyQSVKWFBQELTQMF-UHFFFAOYSA-N
MW578.29 g/mol
LogP3.95
Rot. Bonds2

About 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid

3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid (PubChem CID 23550299) has the molecular formula C26H14Br2O4Si and a molecular weight of 578.29 g/mol. Its IUPAC name is 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid.

Molecular Properties

Compound Name3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid
PubChem CID23550299
Molecular FormulaC26H14Br2O4Si
Molecular Weight578.29 g/mol
Exact Mass575.90
IUPAC Name3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)[Si]1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(C(=O)O)ccc1-2
InChIInChI=1S/C26H14Br2O4Si/c27-15-3-7-19-20-8-4-16(28)12-24(20)33(23(19)11-15)21-9-13(25(29)30)1-5-17(21)18-6-2-14(26(31)32)10-22(18)33/h1-12H,(H,29,30)(H,31,32)
InChIKeyQSVKWFBQELTQMF-UHFFFAOYSA-N
XLogP3.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.29
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid
CID 20710016
4-bromobenzoic acid;copper
CID 67824318
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449
4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
CID 81308229
sodium;4-(2,5-dibromophenyl)benzoic acid;hydride
CID 173086099
3-bromobenzoic acid;ethane
CID 143530590
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 1363480
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
oxophosphane;terephthalic acid
CID 175391404
4-(4-fluoro-2-hydroxyphenyl)-3-hydroxybenzoic acid
CID 53225677
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826

Frequently Asked Questions

What is the IUPAC name of 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid?
The IUPAC name of 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid (CID 23550299) is 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid.
What is the SMILES notation for 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid?
The canonical SMILES for 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid is O=C(O)c1ccc2c(c1)[Si]1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(C(=O)O)ccc1-2.
What is the InChIKey of 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid?
The InChIKey is QSVKWFBQELTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Br2O4Si/c27-15-3-7-19-20-8-4-16(28)12-24(20)33(23(19)11-15)21-9-13(25(29)30)1-5-17(21)18-6-2-14(26(31)32)10-22(18)33/h1-12H,(H,29,30)(H,31,32).
What are the key properties of 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid?
3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid has a molecular weight of 578.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid is sourced from PubChem (CID 23550299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).