3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid

C26H16Br2O4Si — CID 20710016

IUPAC3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[Si]1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(COO)ccc1-2
InChIInChI=1S/C26H16Br2O4Si/c27-16-3-7-20-21-8-4-17(28)12-25(21)33(24(20)11-16)22-9-14(13-32-31)1-5-18(22)19-6-2-15(26(29)30)10-23(19)33/h1-12,31H,13H2,(H,29,30)
InChIKeyZYBXCBYIMJYLMW-UHFFFAOYSA-N
MW580.30 g/mol
LogP4.24
Rot. Bonds3

About 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid

3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid (PubChem CID 20710016) has the molecular formula C26H16Br2O4Si and a molecular weight of 580.30 g/mol. Its IUPAC name is 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid.

Molecular Properties

Compound Name3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid
PubChem CID20710016
Molecular FormulaC26H16Br2O4Si
Molecular Weight580.30 g/mol
Exact Mass577.92
IUPAC Name3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[Si]1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(COO)ccc1-2
InChIInChI=1S/C26H16Br2O4Si/c27-16-3-7-20-21-8-4-17(28)12-25(21)33(24(20)11-16)22-9-14(13-32-31)1-5-18(22)19-6-2-15(26(29)30)10-23(19)33/h1-12,31H,13H2,(H,29,30)
InChIKeyZYBXCBYIMJYLMW-UHFFFAOYSA-N
XLogP4.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3',7'-dibromo-5,5'-spirobi[benzo[b][1]benzosilole]-3,7-dicarboxylic acid
CID 23550299
2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 20667272
4-[4-(hydroperoxymethyl)phenyl]benzoic acid
CID 23562064
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266

Frequently Asked Questions

What is the IUPAC name of 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid?
The IUPAC name of 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid (CID 20710016) is 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid.
What is the SMILES notation for 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid?
The canonical SMILES for 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid is O=C(O)c1ccc2c(c1)[Si]1(c3cc(Br)ccc3-c3ccc(Br)cc31)c1cc(COO)ccc1-2.
What is the InChIKey of 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid?
The InChIKey is ZYBXCBYIMJYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2O4Si/c27-16-3-7-20-21-8-4-17(28)12-25(21)33(24(20)11-16)22-9-14(13-32-31)1-5-18(22)19-6-2-15(26(29)30)10-23(19)33/h1-12,31H,13H2,(H,29,30).
What are the key properties of 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid?
3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid has a molecular weight of 580.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid is sourced from PubChem (CID 20710016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).