Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C56H66N6S5/c1-7-13-17-19-23-41-27-47(63-45(41)25-39(31-57)32-58)49-29-43-53(65-49)55-51(61(43)35-37(11-5)21-15-9-3)52-56(67-55)54-44(62(52)36-38(12-6)22-16-10-4)30-50(66-54)48-28-42(24-20-18-14-8-2)46(64-48)26-40(33-59)34-60/h25-30,37-38H,7-24,35-36H2,1-6H3
SMILES CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CC
InChI Key IOLODVYVZHSDMG-UHFFFAOYSA-N
Exact Mass 983.488 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IOLODVYVZHSDMG-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/IOLODVYVZHSDMG-UHFFFAOYSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
  • 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-08-23

    starting time : 08:18:24 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : ComP-27859

    id : 354424

    Solvent : CDCl3

    temperature : 298.066509175152 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    SCHEMBL16977328 SureChEMBL
    118282183 PubChem
    The data in this table is sourced from UniChem at EBI.