Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C54H56N4S5/c1-5-9-19-41-43(21-11-7-3)53(62-51(41)47-25-23-45(59-47)37-17-13-15-35(29-37)39(31-55)32-56)49-27-28-50(61-49)54-44(22-12-8-4)42(20-10-6-2)52(63-54)48-26-24-46(60-48)38-18-14-16-36(30-38)40(33-57)34-58/h23-30H,5-22H2,1-4H3
SMILES CCCCc1c(sc(c1CCCC)c1ccc(s1)C1=CC(=C(C#N)C#N)CCC1)c1ccc(s1)c1sc(c(c1CCCC)CCCC)c1ccc(s1)C1=CC(=C(C#N)C#N)CCC1
InChI Key MPQIJFISDODPGA-UHFFFAOYSA-N
Exact Mass 921.374 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MPQIJFISDODPGA-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/MPQIJFISDODPGA-UHFFFAOYSA-N/CHMO0000595
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • 2-[3-[5-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-[5-[3-(dicyanomethylidene)cyclohexen-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]cyclohex-2-en-1-ylidene]propanedinitrile
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SVS-X25893

    Date : 20250311

    Start time : 16.19 h

    Label : SVS-3875

    ID : 358639

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

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