[[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid

C24H29BO3Si — CID 70256099

IUPAC[[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid
SMILESC[Si](C)(OB(O)O)c1ccccc1CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29BO3Si/c1-29(2,28-25(26)27)24-19-10-9-16-22(24)17-11-18-23(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-10,12-16,19,23,26-27H,11,17-18H2,1-2H3
InChIKeyJOSWRYJVEVDBAK-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.24
Rot. Bonds9

About [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid

[[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid (PubChem CID 70256099) has the molecular formula C24H29BO3Si and a molecular weight of 404.39 g/mol. Its IUPAC name is [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid.

Molecular Properties

Compound Name[[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid
PubChem CID70256099
Molecular FormulaC24H29BO3Si
Molecular Weight404.39 g/mol
Exact Mass404.20
IUPAC Name[[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid
SMILESC[Si](C)(OB(O)O)c1ccccc1CCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29BO3Si/c1-29(2,28-25(26)27)24-19-10-9-16-22(24)17-11-18-23(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-10,12-16,19,23,26-27H,11,17-18H2,1-2H3
InChIKeyJOSWRYJVEVDBAK-UHFFFAOYSA-N
XLogP4.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid?
The IUPAC name of [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid (CID 70256099) is [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid.
What is the SMILES notation for [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid?
The canonical SMILES for [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid is C[Si](C)(OB(O)O)c1ccccc1CCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid?
The InChIKey is JOSWRYJVEVDBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO3Si/c1-29(2,28-25(26)27)24-19-10-9-16-22(24)17-11-18-23(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-10,12-16,19,23,26-27H,11,17-18H2,1-2H3.
What are the key properties of [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid?
[[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid has a molecular weight of 404.39 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4,4-diphenylbutyl)phenyl]-dimethylsilyl]oxyboronic acid is sourced from PubChem (CID 70256099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).