5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde

C37H45NO2SSi — CID 86667556

About 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde

5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde (PubChem CID 86667556) has the molecular formula C37H45NO2SSi and a molecular weight of 595.93 g/mol. Its IUPAC name is 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde
• PubChem CID: 86667556
• Molecular Formula: C37H45NO2SSi
• Molecular Weight: 595.93 g/mol
• Exact Mass: 595.29
• IUPAC Name: 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde
• SMILES: CCCCN(CCCC)c1ccc(C=Cc2ccc(C=O)s2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
• InChI: InChI=1S/C37H45NO2SSi/c1-6-8-26-38(27-9-7-2)31-22-20-30(21-23-32-24-25-33(29-39)41-32)36(28-31)40-42(37(3,4)5,34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-25,28-29H,6-9,26-27H2,1-5H3
• InChIKey: BHBASVVNOGPRFQ-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.93
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde (CID 86667556) is 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde is CCCCN(CCCC)c1ccc(C=Cc2ccc(C=O)s2)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.

What is the InChIKey of 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde?

The InChIKey is BHBASVVNOGPRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO2SSi/c1-6-8-26-38(27-9-7-2)31-22-20-30(21-23-32-24-25-33(29-39)41-32)36(28-31)40-42(37(3,4)5,34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-25,28-29H,6-9,26-27H2,1-5H3.

What are the key properties of 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde?

5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde has a molecular weight of 595.93 g/mol, XLogP of 9.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 86667556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).