Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H
SMILES c1csc(c1)c1sc(cc1c1cccs1)C#Cc1ccc(s1)c1cc(sc1c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1
InChI Key IUHMCMOAPIXMPK-UHFFFAOYSA-N
Exact Mass 1576.328 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IUHMCMOAPIXMPK-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/IUHMCMOAPIXMPK-UHFFFAOYSA-N/CHMO0000593
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
  • 5-[4,5-bis[5-[2-(4,5-dithiophen-2-ylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophen-2-yl]-2,3-bis[5-[2-(4,5-dithiophen-2-ylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-11-13

    starting time : 13:28:33 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : ComP-26286

    id : 355148

    Solvent : None

    temperature : 297.996264340151 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    177747879 pubchem
    The data in this table is sourced from UniChem at EBI.