N,N-diphenyl-4-(4-(quinoxalin-2-yl)-1H-1,2,3-triazol-1-yl)aniline
收藏DataCite Commons2025-10-22 更新2026-04-25 收录
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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/C28H20N6/c1-3-9-22(10-4-1)34(23-11-5-2-6-12-23)24-17-15-21(16-18-24)33-20-28(31-32-33)27-19-29-25-13-7-8-14-26(25)30-27/h1-20H, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)n1nnc(c1)c1cnc2c(n1)cccc2, 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-32932
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 197.2 - 210.7 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000025 | cyclic voltammetry (CV)
CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
CHMO:0002522 | excitation--emission matrix fluorescence spectroscopy (EEM)
CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
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
提供机构:
chemotion-repository
创建时间:
2025-10-22



