Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C61H39N7O3/c1-70-55(69)35-34-54-63-64-61(71-54)56-57(65-46-26-10-2-18-37(46)38-19-3-11-27-47(38)65)45(36-62)58(66-48-28-12-4-20-39(48)40-21-5-13-29-49(40)66)60(68-52-32-16-8-24-43(52)44-25-9-17-33-53(44)68)59(56)67-50-30-14-6-22-41(50)42-23-7-15-31-51(42)67/h2-33H,34-35H2,1H3
SMILES COC(=O)CCc1nnc(o1)c1c(n2c3ccccc3c3c2cccc3)c(C#N)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
InChI Key FRTVLEZTKRSWBW-UHFFFAOYSA-N
Molecular Formula C61H39N7O3
Exact Mass 918.007 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FRTVLEZTKRSWBW-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/FRTVLEZTKRSWBW-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • methyl 3-[5-[2,3,4,6-tetra(carbazol-9-yl)-5-cyanophenyl]-1,3,4-oxadiazol-2-yl]propanoate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453710 PubChem
    The data in this table is sourced from UniChem at EBI.