[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide

C44H47INOPSSi — CID 22244431

About [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide

[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide (PubChem CID 22244431) has the molecular formula C44H47INOPSSi and a molecular weight of 823.90 g/mol. Its IUPAC name is [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide
• PubChem CID: 22244431
• Molecular Formula: C44H47INOPSSi
• Molecular Weight: 823.90 g/mol
• Exact Mass: 823.19
• IUPAC Name: [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide
• SMILES: C/C(=C\c1csc(C)n1)C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[I-]
• InChI: InChI=1S/C44H47NOPSSi.HI/c1-35(33-37-34-48-36(2)45-37)43(46-49(44(3,4)5,41-27-17-9-18-28-41)42-29-19-10-20-30-42)31-32-47(38-21-11-6-12-22-38,39-23-13-7-14-24-39)40-25-15-8-16-26-40;/h6-30,33-34,43H,31-32H2,1-5H3;1H/q+1;/p-1/b35-33+
• InChIKey: JKMARZZXNGGHQS-SPUIRANWSA-M
• XLogP: 6.19
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.90
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide?

The IUPAC name of [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide (CID 22244431) is [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide.

What is the SMILES notation for [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide?

The canonical SMILES for [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide is C/C(=C\c1csc(C)n1)C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[I-].

What is the InChIKey of [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide?

The InChIKey is JKMARZZXNGGHQS-SPUIRANWSA-M. The full InChI is InChI=1S/C44H47NOPSSi.HI/c1-35(33-37-34-48-36(2)45-37)43(46-49(44(3,4)5,41-27-17-9-18-28-41)42-29-19-10-20-30-42)31-32-47(38-21-11-6-12-22-38,39-23-13-7-14-24-39)40-25-15-8-16-26-40;/h6-30,33-34,43H,31-32H2,1-5H3;1H/q+1;/p-1/b35-33+;.

What are the key properties of [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide?

[(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide has a molecular weight of 823.90 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-triphenylphosphanium iodide is sourced from PubChem (CID 22244431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).