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

C27H32INOSi — CID 68951593

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

tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane (PubChem CID 68951593) has the molecular formula C27H32INOSi and a molecular weight of 541.55 g/mol. Its IUPAC name is tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane
• PubChem CID: 68951593
• Molecular Formula: C27H32INOSi
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.13
• IUPAC Name: tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane
• SMILES: C/C(=C\c1cccnc1)[C@H](CCI)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H32INOSi/c1-22(20-23-12-11-19-29-21-23)26(17-18-28)30-31(27(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-16,19-21,26H,17-18H2,1-4H3/b22-20+/t26-/m0/s1
• InChIKey: WNWKTEIIMVIKLO-CCISSDKNSA-N
• XLogP: 6.26
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane (CID 68951593) is tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane.

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

The canonical SMILES for tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane is C/C(=C\c1cccnc1)[C@H](CCI)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

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

The InChIKey is WNWKTEIIMVIKLO-CCISSDKNSA-N. The full InChI is InChI=1S/C27H32INOSi/c1-22(20-23-12-11-19-29-21-23)26(17-18-28)30-31(27(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-16,19-21,26H,17-18H2,1-4H3/b22-20+/t26-/m0/s1.

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

tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane has a molecular weight of 541.55 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,3S)-5-iodo-2-methyl-1-pyridin-3-ylpent-1-en-3-yl]oxy-diphenylsilane is sourced from PubChem (CID 68951593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).