(3-cyano-4-triphenylsilylhexan-2-yl)boronic acid

C25H28BNO2Si — CID 154200629

IUPAC(3-cyano-4-triphenylsilylhexan-2-yl)boronic acid
SMILESCCC(C(C#N)C(C)B(O)O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28BNO2Si/c1-3-25(24(19-27)20(2)26(28)29)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25,28-29H,3H2,1-2H3
InChIKeyDOSYZMVMNILXEO-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.94
Rot. Bonds8

About (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid

(3-cyano-4-triphenylsilylhexan-2-yl)boronic acid (PubChem CID 154200629) has the molecular formula C25H28BNO2Si and a molecular weight of 413.40 g/mol. Its IUPAC name is (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid.

Molecular Properties

Compound Name(3-cyano-4-triphenylsilylhexan-2-yl)boronic acid
PubChem CID154200629
Molecular FormulaC25H28BNO2Si
Molecular Weight413.40 g/mol
Exact Mass413.20
IUPAC Name(3-cyano-4-triphenylsilylhexan-2-yl)boronic acid
SMILESCCC(C(C#N)C(C)B(O)O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28BNO2Si/c1-3-25(24(19-27)20(2)26(28)29)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25,28-29H,3H2,1-2H3
InChIKeyDOSYZMVMNILXEO-UHFFFAOYSA-N
XLogP2.94
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid?
The IUPAC name of (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid (CID 154200629) is (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid.
What is the SMILES notation for (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid?
The canonical SMILES for (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid is CCC(C(C#N)C(C)B(O)O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid?
The InChIKey is DOSYZMVMNILXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BNO2Si/c1-3-25(24(19-27)20(2)26(28)29)30(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25,28-29H,3H2,1-2H3.
What are the key properties of (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid?
(3-cyano-4-triphenylsilylhexan-2-yl)boronic acid has a molecular weight of 413.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-triphenylsilylhexan-2-yl)boronic acid is sourced from PubChem (CID 154200629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).