Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C62H45N9/c1-2-3-4-21-38-67-65-62(64-66-67)57-58(68-49-30-13-5-22-40(49)41-23-6-14-31-50(41)68)48(39-63)59(69-51-32-15-7-24-42(51)43-25-8-16-33-52(43)69)61(71-55-36-19-11-28-46(55)47-29-12-20-37-56(47)71)60(57)70-53-34-17-9-26-44(53)45-27-10-18-35-54(45)70/h5-20,22-37H,2-4,21,38H2,1H3
SMILES CCCCCCn1nnc(n1)c1c(n2c3ccccc3c3c2cccc3)c(C#N)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
InChI Key IUJDXMHBIYUCGI-UHFFFAOYSA-N
Molecular Formula C62H45N9
Exact Mass 916.081 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IUJDXMHBIYUCGI-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/IUJDXMHBIYUCGI-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 2,3,4,6-tetra(carbazol-9-yl)-5-(2-hexyltetrazol-5-yl)benzonitrile
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453631 PubChem
    The data in this table is sourced from UniChem at EBI.