Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C54H40N6O4/c1-3-63-53(61)35-11-7-33(8-12-35)49-39-17-21-43(57-39)51(37-15-5-31-25-27-55-47(31)29-37)45-23-19-41(59-45)50(34-9-13-36(14-10-34)54(62)64-4-2)42-20-24-46(60-42)52(44-22-18-40(49)58-44)38-16-6-32-26-28-56-48(32)30-38/h5-30,55-57,60H,3-4H2,1-2H3/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-
SMILES	CCOC(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc4c(c1)[nH]cc4)/C=C3)\c1ccc(cc1)C(=O)OCC)/[nH]2)/c1ccc2c(c1)[nH]cc2
InChI Key	BKRXNLXTVKSIIL-YTJYWMACSA-N
Molecular Formula	C54H40N6O4
Exact Mass	836.933 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BKRXNLXTVKSIIL-YTJYWMACSA-N/CHMO0000630
License URL
Source	https://www.chemotion-repository.net/inchikey/BKRXNLXTVKSIIL-YTJYWMACSA-N/CHMO0000630
Version
Author	Stefan Marschner
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T03:45:30.511905
MetadataModified	2024-09-07T18:45:24.810697
MetadataPublished	2020-08-31

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.