Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C61H35N7OS/c62-36-45-56(65-46-26-9-1-18-37(46)38-19-2-10-27-47(38)65)55(61-64-63-60(69-61)54-34-17-35-70-54)58(67-50-30-13-5-22-41(50)42-23-6-14-31-51(42)67)59(68-52-32-15-7-24-43(52)44-25-8-16-33-53(44)68)57(45)66-48-28-11-3-20-39(48)40-21-4-12-29-49(40)66/h1-35H
SMILES N#Cc1c(n2c3ccccc3c3c2cccc3)c(c2nnc(o2)c2cccs2)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
InChI Key KUOGVDSKRXZPEJ-UHFFFAOYSA-N
Molecular Formula C61H35N7OS
Exact Mass 914.042 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KUOGVDSKRXZPEJ-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/KUOGVDSKRXZPEJ-UHFFFAOYSA-N/CHMO0000630
Version
Author Fabian Hundemer
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-07
Related Molecule
  • 2,3,4,6-tetra(carbazol-9-yl)-5-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453728 pubchem
    The data in this table is sourced from UniChem at EBI.