Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C68H54N2O4S2/c1-71-61-31-23-57(24-32-61)69(58-25-33-62(72-2)34-26-58)55-19-13-51(14-20-55)67-43-41-65(75-67)39-17-53-45-47-5-9-49(53)11-7-48-6-10-50(12-8-47)54(46-48)18-40-66-42-44-68(76-66)52-15-21-56(22-16-52)70(59-27-35-63(73-3)36-28-59)60-29-37-64(74-4)38-30-60/h5-6,9-10,13-16,19-38,41-46H,7-8,11-12H2,1-4H3
SMILES COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1ccc(s1)C#Cc1cc2CCc3ccc(CCc1cc2)cc3C#Cc1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC
InChI Key DHAFZGFFAYBPIL-UHFFFAOYSA-N
Molecular Formula C68H54N2O4S2
Exact Mass 1027.297 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DHAFZGFFAYBPIL-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/DHAFZGFFAYBPIL-UHFFFAOYSA-N/CHMO0000630
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-05
Related Molecule
  • 4-[5-[2-[11-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.