Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C60H38N8O2/c1-35-61-63-59(69-35)53-55(65-45-27-11-3-19-37(45)38-20-4-12-28-46(38)65)54(60-64-62-36(2)70-60)57(67-49-31-15-7-23-41(49)42-24-8-16-32-50(42)67)58(68-51-33-17-9-25-43(51)44-26-10-18-34-52(44)68)56(53)66-47-29-13-5-21-39(47)40-22-6-14-30-48(40)66/h3-34H,1-2H3
SMILES Cc1nnc(o1)c1c(n2c3ccccc3c3c2cccc3)c(n2c3ccccc3c3c2cccc3)c(c(c1n1c2ccccc2c2c1cccc2)c1nnc(o1)C)n1c2ccccc2c2c1cccc2
InChI Key JHLABSLOXSXFQZ-UHFFFAOYSA-N
Molecular Formula C60H38N8O2
Exact Mass 902.996 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JHLABSLOXSXFQZ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/JHLABSLOXSXFQZ-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 2-methyl-5-[2,3,4,6-tetra(carbazol-9-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453630 PubChem
    The data in this table is sourced from UniChem at EBI.