Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+
SMILES Cc1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI Key LLUMMIBMIRCYOD-ZHACJKMWSA-N
Molecular Formula C29H17F17N4O
Exact Mass 760.444 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LLUMMIBMIRCYOD-ZHACJKMWSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/LLUMMIBMIRCYOD-ZHACJKMWSA-N/CHMO0000630
Version
Author Jérôme Klein
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-04-17
Related Molecule
  • 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-3-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]quinoxaline
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    163197187 PubChem
    The data in this table is sourced from UniChem at EBI.