(E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine

C42H46INO4Si — CID 135078207

About (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine

(E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine (PubChem CID 135078207) has the molecular formula C42H46INO4Si and a molecular weight of 783.82 g/mol. Its IUPAC name is (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine.

Molecular Properties

• Compound Name: (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine
• PubChem CID: 135078207
• Molecular Formula: C42H46INO4Si
• Molecular Weight: 783.82 g/mol
• Exact Mass: 783.22
• IUPAC Name: (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine
• SMILES: CC(C)(C)[Si](O/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](I)COCc1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H46INO4Si/c1-42(2,3)49(37-25-15-7-16-26-37,38-27-17-8-18-28-38)48-44-29-40(46-31-35-21-11-5-12-22-35)41(47-32-36-23-13-6-14-24-36)39(43)33-45-30-34-19-9-4-10-20-34/h4-29,39-41H,30-33H2,1-3H3/b44-29+/t39-,40+,41+/m0/s1
• InChIKey: ZHQWCBPDKZQUHF-GRFDEDFNSA-N
• XLogP: 8.74
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.82
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine?

The IUPAC name of (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine (CID 135078207) is (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine.

What is the SMILES notation for (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine?

The canonical SMILES for (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine is CC(C)(C)[Si](O/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](I)COCc1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine?

The InChIKey is ZHQWCBPDKZQUHF-GRFDEDFNSA-N. The full InChI is InChI=1S/C42H46INO4Si/c1-42(2,3)49(37-25-15-7-16-26-37,38-27-17-8-18-28-38)48-44-29-40(46-31-35-21-11-5-12-22-35)41(47-32-36-23-13-6-14-24-36)39(43)33-45-30-34-19-9-4-10-20-34/h4-29,39-41H,30-33H2,1-3H3/b44-29+/t39-,40+,41+/m0/s1.

What are the key properties of (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine?

(E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine has a molecular weight of 783.82 g/mol, XLogP of 8.74, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,3S,4S)-N-[tert-butyl(diphenyl)silyl]oxy-4-iodo-2,3,5-tris(phenylmethoxy)pentan-1-imine is sourced from PubChem (CID 135078207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).