[2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid

C16H34BNO2Si — CID 154149044

IUPAC[2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid
SMILESCCC(CC(C#N)CB(O)O)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H34BNO2Si/c1-8-16(9-15(11-18)10-17(19)20)21(12(2)3,13(4)5)14(6)7/h12-16,19-20H,8-10H2,1-7H3
InChIKeyDTDJYMHICYULJG-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.45
Rot. Bonds9

About [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid

[2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid (PubChem CID 154149044) has the molecular formula C16H34BNO2Si and a molecular weight of 311.35 g/mol. Its IUPAC name is [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid.

Molecular Properties

Compound Name[2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid
PubChem CID154149044
Molecular FormulaC16H34BNO2Si
Molecular Weight311.35 g/mol
Exact Mass311.25
IUPAC Name[2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid
SMILESCCC(CC(C#N)CB(O)O)[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H34BNO2Si/c1-8-16(9-15(11-18)10-17(19)20)21(12(2)3,13(4)5)14(6)7/h12-16,19-20H,8-10H2,1-7H3
InChIKeyDTDJYMHICYULJG-UHFFFAOYSA-N
XLogP4.45
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.45
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-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
The IUPAC name of [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid (CID 154149044) is [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid.
What is the SMILES notation for [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
The canonical SMILES for [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid is CCC(CC(C#N)CB(O)O)[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
The InChIKey is DTDJYMHICYULJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34BNO2Si/c1-8-16(9-15(11-18)10-17(19)20)21(12(2)3,13(4)5)14(6)7/h12-16,19-20H,8-10H2,1-7H3.
What are the key properties of [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid?
[2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid has a molecular weight of 311.35 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-tri(propan-2-yl)silylhexyl]boronic acid is sourced from PubChem (CID 154149044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).