[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium

C45H47NOPSi+ — CID 173129284

About [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium

[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium (PubChem CID 173129284) has the molecular formula C45H47NOPSi+ and a molecular weight of 676.94 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium
• PubChem CID: 173129284
• Molecular Formula: C45H47NOPSi+
• Molecular Weight: 676.94 g/mol
• Exact Mass: 676.32
• IUPAC Name: [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium
• SMILES: CC(=Cc1cccnc1)[C@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C45H47NOPSi/c1-37(35-38-21-20-33-46-36-38)44(47-49(45(2,3)4,42-28-16-8-17-29-42)43-30-18-9-19-31-43)32-34-48(39-22-10-5-11-23-39,40-24-12-6-13-25-40)41-26-14-7-15-27-41/h5-31,33,35-36,44H,32,34H2,1-4H3/q+1/t44-/m0/s1
• InChIKey: GSPLPZZWXRLRII-SJARJILFSA-N
• XLogP: 8.81
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.94
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium?

The IUPAC name of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium (CID 173129284) is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium.

What is the SMILES notation for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium?

The canonical SMILES for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium is CC(=Cc1cccnc1)[C@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium?

The InChIKey is GSPLPZZWXRLRII-SJARJILFSA-N. The full InChI is InChI=1S/C45H47NOPSi/c1-37(35-38-21-20-33-46-36-38)44(47-49(45(2,3)4,42-28-16-8-17-29-42)43-30-18-9-19-31-43)32-34-48(39-22-10-5-11-23-39,40-24-12-6-13-25-40)41-26-14-7-15-27-41/h5-31,33,35-36,44H,32,34H2,1-4H3/q+1/t44-/m0/s1.

What are the key properties of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium?

[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium has a molecular weight of 676.94 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-3-ylpent-4-enyl]-triphenylphosphanium is sourced from PubChem (CID 173129284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).