Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C48H48N3O3/c1-43(2)37-22-19-31(28-40(37)46(7,8)49(43)52)13-16-34-25-35(17-14-32-20-23-38-41(29-32)47(9,10)50(53)44(38,3)4)27-36(26-34)18-15-33-21-24-39-42(30-33)48(11,12)51(54)45(39,5)6/h19-30H,1-12H3
SMILES [O]N1C(C)(C)c2c(C1(C)C)cc(cc2)C#Cc1cc(C#Cc2ccc3c(c2)C(C)(C)N(C3(C)C)[O])cc(c1)C#Cc1ccc2c(c1)C(C)(C)N(C2(C)C)[O]
InChI Key KVGHWZYWHPTWEZ-UHFFFAOYSA-N
Molecular Formula C48H48N3O3
Exact Mass 714.913 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KVGHWZYWHPTWEZ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/KVGHWZYWHPTWEZ-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 5-[2-[3,5-bis[2-(2-lambda1-oxidanyl-1,1,3,3-tetramethylisoindol-5-yl)ethynyl]phenyl]ethynyl]-2-lambda1-oxidanyl-1,1,3,3-tetramethylisoindole
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453502 PubChem
    The data in this table is sourced from UniChem at EBI.