Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C64H77N5S6/c1-7-13-18-22-27-47-33-59(70-53(47)31-45(39-65)40-66)61-49(29-24-20-15-9-3)35-55(72-61)57-37-51-63(74-57)64-52(69(51)43-44(12-6)26-17-11-5)38-58(75-64)56-36-50(30-25-21-16-10-4)62(73-56)60-34-48(28-23-19-14-8-2)54(71-60)32-46(41-67)42-68/h31-38,44H,7-30,43H2,1-6H3
SMILES CCCCC(Cn1c2cc(sc2c2c1cc(s2)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)CC
InChI Key DEDAYOVNIMXGKN-UHFFFAOYSA-N
Exact Mass 1108.720 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DEDAYOVNIMXGKN-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/DEDAYOVNIMXGKN-UHFFFAOYSA-N/CHMO0000595
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • 2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SVS-X25891

    Date : 20250311

    Start time : 23.00 h

    Label : SVS-3874

    ID : 358638

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 4096

    Instrument : spect

    Data-Source Molecule ID Data-Source
    102530762 PubChem
    J3.262.758G Nikkaji
    The data in this table is sourced from UniChem at EBI.