tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane

C33H47NO2Si2 — CID 68947226

About tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane

tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane (PubChem CID 68947226) has the molecular formula C33H47NO2Si2 and a molecular weight of 545.92 g/mol. Its IUPAC name is tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane
• PubChem CID: 68947226
• Molecular Formula: C33H47NO2Si2
• Molecular Weight: 545.92 g/mol
• Exact Mass: 545.31
• IUPAC Name: tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane
• SMILES: C/C(=C\c1ccncc1)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C33H47NO2Si2/c1-27(26-28-20-23-34-24-21-28)31(22-25-35-37(8,9)32(2,3)4)36-38(33(5,6)7,29-16-12-10-13-17-29)30-18-14-11-15-19-30/h10-21,23-24,26,31H,22,25H2,1-9H3/b27-26+/t31-/m0/s1
• InChIKey: PQZGTIOPYRNQNM-SZDFBCEPSA-N
• XLogP: 7.84
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.92
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane?

The IUPAC name of tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane (CID 68947226) is tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane.

What is the SMILES notation for tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane?

The canonical SMILES for tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane is C/C(=C\c1ccncc1)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane?

The InChIKey is PQZGTIOPYRNQNM-SZDFBCEPSA-N. The full InChI is InChI=1S/C33H47NO2Si2/c1-27(26-28-20-23-34-24-21-28)31(22-25-35-37(8,9)32(2,3)4)36-38(33(5,6)7,29-16-12-10-13-17-29)30-18-14-11-15-19-30/h10-21,23-24,26,31H,22,25H2,1-9H3/b27-26+/t31-/m0/s1.

What are the key properties of tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane?

tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane has a molecular weight of 545.92 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,3S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-pyridin-4-ylpent-1-en-3-yl]oxy-diphenylsilane is sourced from PubChem (CID 68947226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).