Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

molecular Image
InChI InChI=1S/C80H62N2O4S4/c1-83-67-37-29-63(30-38-67)81(64-31-39-68(84-2)40-32-64)61-25-21-59(22-26-61)75-49-79-77(89-75)47-73(87-79)57-17-13-55(14-18-57)71-45-51-5-6-52-8-10-54(12-11-53(71)9-7-51)72(46-52)56-15-19-58(20-16-56)74-48-78-80(88-74)50-76(90-78)60-23-27-62(28-24-60)82(65-33-41-69(85-3)42-34-65)66-35-43-70(86-4)44-36-66/h7-10,13-50H,5-6,11-12H2,1-4H3
SMILES COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cc2c(s1)cc(s2)c1ccc(cc1)c1cc2ccc1CCc1ccc(CC2)cc1c1ccc(cc1)c1sc2c(c1)sc(c2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC
InChI Key FCILJFSEUAWXKN-UHFFFAOYSA-N
Molecular Formula C80H62N2O4S4
Exact Mass 1243.619 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FCILJFSEUAWXKN-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/FCILJFSEUAWXKN-UHFFFAOYSA-N/CHMO0001150
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-05
Related Molecule
  • 4-[2-[4-[12-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]thieno[3,2-b]thiophen-5-yl]-N,N-bis(4-methoxyphenyl)aniline
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : Sep20-2024

    date : 20240920

    starting time : 15.55 h

    label : HT-1537

    id : 324662

    Solvent : CD2Cl2

    temperature : 296.4 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.