Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C84H56S19/c1-41-9-17-57(86-41)51-35-75(100-79(51)67-21-13-45(5)90-67)63-27-25-61(94-63)49-33-73(98-83(49)71-31-29-65(96-71)77-37-53(59-19-11-43(3)88-59)81(102-77)69-23-15-47(7)92-69)55-39-85-40-56(55)74-34-50(62-26-28-64(95-62)76-36-52(58-18-10-42(2)87-58)80(101-76)68-22-14-46(6)91-68)84(99-74)72-32-30-66(97-72)78-38-54(60-20-12-44(4)89-60)82(103-78)70-24-16-48(8)93-70/h9-40H,1-8H3
SMILES Cc1ccc(s1)c1sc(cc1c1ccc(s1)C)c1ccc(s1)c1cc(sc1c1ccc(s1)c1cc(c(s1)c1ccc(s1)C)c1ccc(s1)C)c1cscc1c1cc(c(s1)c1ccc(s1)c1cc(c(s1)c1ccc(s1)C)c1ccc(s1)C)c1ccc(s1)c1cc(c(s1)c1ccc(s1)C)c1ccc(s1)C
InChI Key MJKFDOZDEVVXHA-UHFFFAOYSA-N
Exact Mass 1674.578 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MJKFDOZDEVVXHA-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/MJKFDOZDEVVXHA-UHFFFAOYSA-N/CHMO0001150
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • 5-[4-[4,5-bis[5-[4,5-bis(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-3-yl]-2,3-bis[5-[4,5-bis(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : SVS-x25022

    date : 20250303

    starting time : 19.00 h

    label : SVS-3862

    id : 357725

    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.