Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C45H24N6/c46-25-34-43(49-37-19-7-1-13-28(37)29-14-2-8-20-38(29)49)35(26-47)45(51-41-23-11-5-17-32(41)33-18-6-12-24-42(33)51)36(27-48)44(34)50-39-21-9-3-15-30(39)31-16-4-10-22-40(31)50/h1-24H
SMILES	N#Cc1c(c(C#N)c(c(c1n1c2ccccc2c2c1cccc2)C#N)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
InChI Key	XNQIKUDUZMFFHM-UHFFFAOYSA-N
Molecular Formula	C45H24N6
Exact Mass	648.712 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XNQIKUDUZMFFHM-UHFFFAOYSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/XNQIKUDUZMFFHM-UHFFFAOYSA-N/IR
Version
Author	Yu-Chieh Huang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:30:17.365276
MetadataModified	2024-09-07T15:42:27.522806
MetadataPublished	2019-06-27
Related Molecule

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL16176093	SureChEMBL
117652202	PubChem
The data in this table is sourced from UniChem at EBI.