Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C68H54N2O4S4/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)61-39-65-67(75-61)41-63(77-65)59-37-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(38-44)64-42-68-66(78-64)40-62(76-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3
SMILES COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cc2c(s1)cc(s2)c1cc2CCc3ccc(CCc1cc2)cc3c1sc2c(c1)sc(c2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC
InChI Key NEAOJNOLOVRNDM-UHFFFAOYSA-N
Molecular Formula C68H54N2O4S4
Exact Mass 1091.427 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NEAOJNOLOVRNDM-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/NEAOJNOLOVRNDM-UHFFFAOYSA-N/CHMO0001150
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-05
Related Molecule
  • 4-[5-[11-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thieno[3,2-b]thiophen-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thieno[3,2-b]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : Aug27-2024

    date : 20240827

    starting time : 16.35 h

    label : HT-1483

    id : 322047

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO

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