Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C86H68O4S2/c1-87-73-37-27-65(28-38-73)85(66-29-39-74(88-2)40-30-66)63-23-19-61(20-24-63)71-35-47-83-79(53-71)77-51-57(11-45-81(77)91-83)9-17-69-49-55-5-13-59(69)15-7-56-6-14-60(16-8-55)70(50-56)18-10-58-12-46-82-78(52-58)80-54-72(36-48-84(80)92-82)62-21-25-64(26-22-62)86(67-31-41-75(89-3)42-32-67)68-33-43-76(90-4)44-34-68/h5-6,9-14,17-54,85-86H,7-8,15-16H2,1-4H3/b17-9+,18-10+
SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)c1ccc(cc1)c1ccc2c(c1)c1cc(/C=C/c3cc4CCc5ccc(CCc3cc4)cc5/C=C/c3ccc4c(c3)c3cc(ccc3s4)c3ccc(cc3)C(c3ccc(cc3)OC)c3ccc(cc3)OC)ccc1s2
InChI Key MAPYDYSIRUOQRZ-BEQMOXJMSA-N
Molecular Formula C86H68O4S2
Exact Mass 1229.588 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MAPYDYSIRUOQRZ-BEQMOXJMSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/MAPYDYSIRUOQRZ-BEQMOXJMSA-N/CHMO0000630
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-05
Related Molecule
  • 2-[4-[bis(4-methoxyphenyl)methyl]phenyl]-8-[(E)-2-[11-[(E)-2-[8-[4-[bis(4-methoxyphenyl)methyl]phenyl]dibenzothiophen-2-yl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethenyl]dibenzothiophene
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.