Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C84H44S21/c1-9-57(85-31-1)73-39-45(79(100-73)67-13-5-35-89-67)51-19-25-65(95-51)77-43-49(83(104-77)71-29-21-55(97-71)47-41-75(59-11-3-33-87-59)102-81(47)69-15-7-37-91-69)53-17-23-61(93-53)63-27-28-64(99-63)62-24-18-54(94-62)50-44-78(66-26-20-52(96-66)46-40-74(58-10-2-32-86-58)101-80(46)68-14-6-36-90-68)105-84(50)72-30-22-56(98-72)48-42-76(60-12-4-34-88-60)103-82(48)70-16-8-38-92-70/h1-44H
SMILES c1csc(c1)c1sc(cc1c1ccc(s1)c1sc(cc1c1ccc(s1)c1ccc(s1)c1ccc(s1)c1cc(sc1c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1cccs1
InChI Key XNTHXMBESSQXJZ-UHFFFAOYSA-N
Exact Mass 1726.613 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0001150
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • 3-[5-[5-[5-[2,5-bis[5-(2,5-dithiophen-2-ylthiophen-3-yl)thiophen-2-yl]thiophen-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-(2,5-dithiophen-2-ylthiophen-3-yl)thiophen-2-yl]thiophene
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : X25861

    date : 20250313

    starting time : 16.27 h

    label : SVS-3867

    id : 358626

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

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