Di-DBA-Pht

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C56H46N6O4/c57-33-37-25-27-41(31-39(37)35-59)65-29-13-1-3-23-51(63)61-47-19-9-5-15-43(47)53-54(44-16-6-10-20-48(44)61)56-46-18-8-12-22-50(46)62(49-21-11-7-17-45(49)55(53)56)52(64)24-4-2-14-30-66-42-28-26-38(34-58)40(32-42)36-60/h5-12,15-22,25-28,31-32,53-56H,1-4,13-14,23-24,29-30H2, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cc(OCCCCCC(=O)N2c3ccccc3C3C(c4c2cccc4)C2C3c3ccccc3N(c3c2cccc3)C(=O)CCCCCOc2ccc(c(c2)C#N)C#N)ccc1C#N, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-50057 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000470 | mass spectrometry (MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations