(rac)-12-(2-(tert-butyl)cycloprop-2-en-1-yl)-[2.2]paracyclophane

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/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(C1=CC1c1cc2ccc1CCc1ccc(CC2)cc1)(C)C, 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-58300 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 86.8 (°C) 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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000599 | correlation spectroscopy (COSY) CHMO:0000604 | heteronuclear single quantum coherence (HSQC) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap) 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