Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)44(34-58)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)54(43)60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60/h1-32H
SMILES N#Cc1c(n2c3ccccc3c3c2cccc3)c(n2c3ccccc3c3c2cccc3)c(c(c1n1c2ccccc2c2c1cccc2)C#N)n1c2ccccc2c2c1cccc2
InChI Key PRWATGACIORDEL-UHFFFAOYSA-N
Molecular Formula C56H32N6
Exact Mass 788.893 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PRWATGACIORDEL-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/PRWATGACIORDEL-UHFFFAOYSA-N/CHMO0000593
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-29
Related Molecule
  • 2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : FAS-R21-Vollcharakt

    date : 20240415

    starting time : 13.41 h

    label : FAS-97

    id : 297784

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL16175920 SureChEMBL
    102198498 PubChem
    CB82655585 ChemicalBook
    J3.172.993I Nikkaji
    YUGDOV CCDC
    The data in this table is sourced from UniChem at EBI.