Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C70H41N7O2/c71-42-54-64(74-55-30-12-4-22-46(55)47-23-5-13-31-56(47)74)63(70-73-72-69(79-70)45-40-38-44(39-41-45)68(78)43-20-2-1-3-21-43)66(76-59-34-16-8-26-50(59)51-27-9-17-35-60(51)76)67(77-61-36-18-10-28-52(61)53-29-11-19-37-62(53)77)65(54)75-57-32-14-6-24-48(57)49-25-7-15-33-58(49)75/h1-41H
SMILES	N#Cc1c(n2c3ccccc3c3c2cccc3)c(c2nnc(o2)c2ccc(cc2)C(=O)c2ccccc2)c(c(c1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2
InChI Key	YWTIJCZLLIZCKX-UHFFFAOYSA-N
Molecular Formula	C70H41N7O2
Exact Mass	1012.120 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/YWTIJCZLLIZCKX-UHFFFAOYSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/YWTIJCZLLIZCKX-UHFFFAOYSA-N/IR
Version
Author	Stefan Bräse
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:22:51.992509
MetadataModified	2024-09-07T15:31:18.446965
MetadataPublished	2019-06-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
138453620	PubChem
The data in this table is sourced from UniChem at EBI.