tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane

C18H24BNSi — CID 58120662

IUPACtert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane
SMILESCC(C)(C)[Si](C)(C)N1C=CC=CB1C#Cc1ccccc1
InChIInChI=1S/C18H24BNSi/c1-18(2,3)21(4,5)20-16-10-9-14-19(20)15-13-17-11-7-6-8-12-17/h6-12,14,16H,1-5H3
InChIKeyLSUFVYJXIJOEFD-UHFFFAOYSA-N
MW293.30 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane

tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane (PubChem CID 58120662) has the molecular formula C18H24BNSi and a molecular weight of 293.30 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane
PubChem CID58120662
Molecular FormulaC18H24BNSi
Molecular Weight293.30 g/mol
Exact Mass293.18
IUPAC Nametert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane
SMILESCC(C)(C)[Si](C)(C)N1C=CC=CB1C#Cc1ccccc1
InChIInChI=1S/C18H24BNSi/c1-18(2,3)21(4,5)20-16-10-9-14-19(20)15-13-17-11-7-6-8-12-17/h6-12,14,16H,1-5H3
InChIKeyLSUFVYJXIJOEFD-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane?
The IUPAC name of tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane (CID 58120662) is tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane.
What is the SMILES notation for tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane?
The canonical SMILES for tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane is CC(C)(C)[Si](C)(C)N1C=CC=CB1C#Cc1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane?
The InChIKey is LSUFVYJXIJOEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNSi/c1-18(2,3)21(4,5)20-16-10-9-14-19(20)15-13-17-11-7-6-8-12-17/h6-12,14,16H,1-5H3.
What are the key properties of tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane?
tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane has a molecular weight of 293.30 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-(2-phenylethynyl)azaborinin-1-yl]silane is sourced from PubChem (CID 58120662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).