Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)44(34-58)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)54(43)60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60/h1-32H
SMILES	N#Cc1c(n2c3ccccc3c3c2cccc3)c(n2c3ccccc3c3c2cccc3)c(c(c1n1c2ccccc2c2c1cccc2)C#N)n1c2ccccc2c2c1cccc2
InChI Key	PRWATGACIORDEL-UHFFFAOYSA-N
Molecular Formula	C56H32N6
Exact Mass	788.893 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/PRWATGACIORDEL-UHFFFAOYSA-N/CHMO0000630
License URL
Source	https://www.chemotion-repository.net/inchikey/PRWATGACIORDEL-UHFFFAOYSA-N/CHMO0000630
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:49:06.323697
MetadataModified	2024-09-08T03:49:06.323702
MetadataPublished	2024-05-29

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL16175920	SureChEMBL
CB82655585	ChemicalBook
102198498	PubChem
YUGDOV	CCDC
J3.172.993I	Nikkaji
The data in this table is sourced from UniChem at EBI.