3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline

C53H65NO3SSi2 — CID 158892831

About 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline

3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline (PubChem CID 158892831) has the molecular formula C53H65NO3SSi2 and a molecular weight of 852.35 g/mol. Its IUPAC name is 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline.

Molecular Properties

• Compound Name: 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline
• PubChem CID: 158892831
• Molecular Formula: C53H65NO3SSi2
• Molecular Weight: 852.35 g/mol
• Exact Mass: 851.42
• IUPAC Name: 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline
• SMILES: CCCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(C=Cc2cccs2)c(OCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
• InChI: InChI=1S/C53H65NO3SSi2/c1-8-37-54(38-41-57-60(53(5,6)7,49-29-17-11-18-30-49)50-31-19-12-20-32-50)45-35-33-44(34-36-46-24-23-42-58-46)51(43-45)55-39-21-22-40-56-59(52(2,3)4,47-25-13-9-14-26-47)48-27-15-10-16-28-48/h9-20,23-36,42-43H,8,21-22,37-41H2,1-7H3
• InChIKey: CUROLLZWIMSTKL-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.35
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline?

The IUPAC name of 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline (CID 158892831) is 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline.

What is the SMILES notation for 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline?

The canonical SMILES for 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline is CCCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(C=Cc2cccs2)c(OCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.

What is the InChIKey of 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline?

The InChIKey is CUROLLZWIMSTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65NO3SSi2/c1-8-37-54(38-41-57-60(53(5,6)7,49-29-17-11-18-30-49)50-31-19-12-20-32-50)45-35-33-44(34-36-46-24-23-42-58-46)51(43-45)55-39-21-22-40-56-59(52(2,3)4,47-25-13-9-14-26-47)48-27-15-10-16-28-48/h9-20,23-36,42-43H,8,21-22,37-41H2,1-7H3.

What are the key properties of 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline?

3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline has a molecular weight of 852.35 g/mol, XLogP of 11.45, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propyl-4-(2-thiophen-2-ylethenyl)aniline is sourced from PubChem (CID 158892831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).