3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole

C20H16BrClSi — CID 168834462

IUPAC3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3cc(Cl)ccc3Br)cc21
InChIInChI=1S/C20H16BrClSi/c1-23(2)19-6-4-3-5-15(19)16-9-7-13(11-20(16)23)17-12-14(22)8-10-18(17)21/h3-12H,1-2H3
InChIKeyHESWTROAFHMUGG-UHFFFAOYSA-N
MW399.79 g/mol
LogP5.57
Rot. Bonds1

About 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole

3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole (PubChem CID 168834462) has the molecular formula C20H16BrClSi and a molecular weight of 399.79 g/mol. Its IUPAC name is 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole.

Molecular Properties

Compound Name3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole
PubChem CID168834462
Molecular FormulaC20H16BrClSi
Molecular Weight399.79 g/mol
Exact Mass397.99
IUPAC Name3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole
SMILESC[Si]1(C)c2ccccc2-c2ccc(-c3cc(Cl)ccc3Br)cc21
InChIInChI=1S/C20H16BrClSi/c1-23(2)19-6-4-3-5-15(19)16-9-7-13(11-20(16)23)17-12-14(22)8-10-18(17)21/h3-12H,1-2H3
InChIKeyHESWTROAFHMUGG-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.79
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole?
The IUPAC name of 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole (CID 168834462) is 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole.
What is the SMILES notation for 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole?
The canonical SMILES for 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole is C[Si]1(C)c2ccccc2-c2ccc(-c3cc(Cl)ccc3Br)cc21.
What is the InChIKey of 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole?
The InChIKey is HESWTROAFHMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClSi/c1-23(2)19-6-4-3-5-15(19)16-9-7-13(11-20(16)23)17-12-14(22)8-10-18(17)21/h3-12H,1-2H3.
What are the key properties of 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole?
3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole has a molecular weight of 399.79 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chlorophenyl)-5,5-dimethylbenzo[b][1]benzosilole is sourced from PubChem (CID 168834462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).