Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C42H26I2N6/c43-29-5-1-25(2-6-29)39-31-9-13-35(47-31)41(27-17-21-45-22-18-27)37-15-11-33(49-37)40(26-3-7-30(44)8-4-26)34-12-16-38(50-34)42(28-19-23-46-24-20-28)36-14-10-32(39)48-36/h1-24,47,50H/b39-31-,39-32-,40-33-,40-34-,41-35-,41-37-,42-36-,42-38-
SMILES Ic1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccncc1)/C=C3)\c1ccc(cc1)I)/[nH]2)/c1ccncc1
InChI Key IVKCVZVSJRFIRC-MBQJPOQHSA-N
Molecular Formula C42H26I2N6
Exact Mass 868.505 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IVKCVZVSJRFIRC-MBQJPOQHSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/IVKCVZVSJRFIRC-MBQJPOQHSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:28:46.129591
MetadataModified 2024-09-07T15:40:11.688512
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DUKGAT CCDC
J3.416.740K Nikkaji
J2.603.217B Nikkaji
The data in this table is sourced from UniChem at EBI.