4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline

C26H37NO4Si — CID 16659289

About 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline

4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline (PubChem CID 16659289) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline
• PubChem CID: 16659289
• Molecular Formula: C26H37NO4Si
• Molecular Weight: 455.67 g/mol
• Exact Mass: 455.25
• IUPAC Name: 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline
• SMILES: CC(C)(C)[Si](C)(C)OCCOCCOCCOc1ccc(C#Cc2ccc(N)cc2)cc1
• InChI: InChI=1S/C26H37NO4Si/c1-26(2,3)32(4,5)31-21-19-29-17-16-28-18-20-30-25-14-10-23(11-15-25)7-6-22-8-12-24(27)13-9-22/h8-15H,16-21,27H2,1-5H3
• InChIKey: WOROHODIAJWRDO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 62.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline?

The IUPAC name of 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline (CID 16659289) is 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline.

What is the SMILES notation for 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline?

The canonical SMILES for 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline is CC(C)(C)[Si](C)(C)OCCOCCOCCOc1ccc(C#Cc2ccc(N)cc2)cc1.

What is the InChIKey of 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline?

The InChIKey is WOROHODIAJWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-26(2,3)32(4,5)31-21-19-29-17-16-28-18-20-30-25-14-10-23(11-15-25)7-6-22-8-12-24(27)13-9-22/h8-15H,16-21,27H2,1-5H3.

What are the key properties of 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline?

4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline has a molecular weight of 455.67 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]phenyl]ethynyl]aniline is sourced from PubChem (CID 16659289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).