1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one

C21H39NOSi3 — CID 102126884

IUPAC1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C=CC=C(C([Si](C)(C)C)[Si](C)(C)C)C1C#C[Si](C)(C)C
InChIInChI=1S/C21H39NOSi3/c1-17(2)20(23)22-15-12-13-18(19(22)14-16-24(3,4)5)21(25(6,7)8)26(9,10)11/h12-13,15,17,19,21H,1-11H3
InChIKeyNWLYIJNZWLPTDL-UHFFFAOYSA-N
MW405.81 g/mol
LogP5.76
Rot. Bonds4

About 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one

1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one (PubChem CID 102126884) has the molecular formula C21H39NOSi3 and a molecular weight of 405.81 g/mol. Its IUPAC name is 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one
PubChem CID102126884
Molecular FormulaC21H39NOSi3
Molecular Weight405.81 g/mol
Exact Mass405.23
IUPAC Name1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C=CC=C(C([Si](C)(C)C)[Si](C)(C)C)C1C#C[Si](C)(C)C
InChIInChI=1S/C21H39NOSi3/c1-17(2)20(23)22-15-12-13-18(19(22)14-16-24(3,4)5)21(25(6,7)8)26(9,10)11/h12-13,15,17,19,21H,1-11H3
InChIKeyNWLYIJNZWLPTDL-UHFFFAOYSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.81
LogP ≤ 55.76
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 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one (CID 102126884) is 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C=CC=C(C([Si](C)(C)C)[Si](C)(C)C)C1C#C[Si](C)(C)C.
What is the InChIKey of 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one?
The InChIKey is NWLYIJNZWLPTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NOSi3/c1-17(2)20(23)22-15-12-13-18(19(22)14-16-24(3,4)5)21(25(6,7)8)26(9,10)11/h12-13,15,17,19,21H,1-11H3.
What are the key properties of 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one?
1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one has a molecular weight of 405.81 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(trimethylsilyl)methyl]-2-(2-trimethylsilylethynyl)-2H-pyridin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 102126884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).