[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide

C45H47INOPSi — CID 173080426

About [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide

[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide (PubChem CID 173080426) has the molecular formula C45H47INOPSi and a molecular weight of 803.84 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide
• PubChem CID: 173080426
• Molecular Formula: C45H47INOPSi
• Molecular Weight: 803.84 g/mol
• Exact Mass: 803.22
• IUPAC Name: [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide
• SMILES: CC(=Cc1ccccn1)[C@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[I-]
• InChI: InChI=1S/C45H47NOPSi.HI/c1-37(36-38-22-20-21-34-46-38)44(47-49(45(2,3)4,42-29-16-8-17-30-42)43-31-18-9-19-32-43)33-35-48(39-23-10-5-11-24-39,40-25-12-6-13-26-40)41-27-14-7-15-28-41;/h5-32,34,36,44H,33,35H2,1-4H3;1H/q+1;/p-1/t44-;/m0./s1
• InChIKey: ZBOBIQVOFJDTQA-OXRPNXAASA-M
• XLogP: 5.82
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.84
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-2-ylpent-4-enyl]-triphenylphosphanium iodide?

The IUPAC name of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide (CID 173080426) is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide.

What is the SMILES notation for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide?

The canonical SMILES for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide is CC(=Cc1ccccn1)[C@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[I-].

What is the InChIKey of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide?

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

What are the key properties of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide?

[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-pyridin-2-ylpent-4-enyl]-triphenylphosphanium iodide has a molecular weight of 803.84 g/mol, XLogP of 5.82, 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-2-ylpent-4-enyl]-triphenylphosphanium iodide is sourced from PubChem (CID 173080426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).