tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane

C17H25BClNSi — CID 159891802

IUPACtert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane
SMILESCB1C(c2ccc(Cl)cc2)=CC=CN1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H25BClNSi/c1-17(2,3)21(5,6)20-13-7-8-16(18(20)4)14-9-11-15(19)12-10-14/h7-13H,1-6H3
InChIKeyNUVPZXAIHYSAOQ-UHFFFAOYSA-N
MW317.75 g/mol
LogP5.72
Rot. Bonds2

About tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane

tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane (PubChem CID 159891802) has the molecular formula C17H25BClNSi and a molecular weight of 317.75 g/mol. Its IUPAC name is tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane
PubChem CID159891802
Molecular FormulaC17H25BClNSi
Molecular Weight317.75 g/mol
Exact Mass317.15
IUPAC Nametert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane
SMILESCB1C(c2ccc(Cl)cc2)=CC=CN1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H25BClNSi/c1-17(2,3)21(5,6)20-13-7-8-16(18(20)4)14-9-11-15(19)12-10-14/h7-13H,1-6H3
InChIKeyNUVPZXAIHYSAOQ-UHFFFAOYSA-N
XLogP5.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.75
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane?
The IUPAC name of tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane (CID 159891802) is tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane is CB1C(c2ccc(Cl)cc2)=CC=CN1[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane?
The InChIKey is NUVPZXAIHYSAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BClNSi/c1-17(2,3)21(5,6)20-13-7-8-16(18(20)4)14-9-11-15(19)12-10-14/h7-13H,1-6H3.
What are the key properties of tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane?
tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane has a molecular weight of 317.75 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(4-chlorophenyl)-2-methylazaborinin-1-yl]-dimethylsilane is sourced from PubChem (CID 159891802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).