tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane

C52H61FO6SSi — CID 123439089

About tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane

tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane (PubChem CID 123439089) has the molecular formula C52H61FO6SSi and a molecular weight of 861.21 g/mol. Its IUPAC name is tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane
• PubChem CID: 123439089
• Molecular Formula: C52H61FO6SSi
• Molecular Weight: 861.21 g/mol
• Exact Mass: 860.39
• IUPAC Name: tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane
• SMILES: COC(OCCO[Si](C)(C)C(C)(C)C)(c1ccc(C)c(Cc2ccc(-c3ccc(F)cc3)s2)c1)C(OCc1ccccc1)C(COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C52H61FO6SSi/c1-39-23-26-45(33-44(39)34-47-29-30-49(60-47)43-24-27-46(53)28-25-43)52(54-5,58-31-32-59-61(6,7)51(2,3)4)50(57-37-42-21-15-10-16-22-42)48(56-36-41-19-13-9-14-20-41)38-55-35-40-17-11-8-12-18-40/h8-30,33,48,50H,31-32,34-38H2,1-7H3
• InChIKey: DCKONOSGPWOZDQ-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 55.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.21
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane (CID 123439089) is tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane is COC(OCCO[Si](C)(C)C(C)(C)C)(c1ccc(C)c(Cc2ccc(-c3ccc(F)cc3)s2)c1)C(OCc1ccccc1)C(COCc1ccccc1)OCc1ccccc1.

What is the InChIKey of tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane?

The InChIKey is DCKONOSGPWOZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61FO6SSi/c1-39-23-26-45(33-44(39)34-47-29-30-49(60-47)43-24-27-46(53)28-25-43)52(54-5,58-31-32-59-61(6,7)51(2,3)4)50(57-37-42-21-15-10-16-22-42)48(56-36-41-19-13-9-14-20-41)38-55-35-40-17-11-8-12-18-40/h8-30,33,48,50H,31-32,34-38H2,1-7H3.

What are the key properties of tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane?

tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane has a molecular weight of 861.21 g/mol, XLogP of 12.68, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane is sourced from PubChem (CID 123439089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).