11,11'-(2,5-dimethyl-1,4-phenylene)bis(3,6-bis(9,9-dimethylacridin-10(9H)-yl)dibenzo[a,c]phenazine)
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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/C108H82N8/c1-63-55-76(66-44-54-90-92(58-66)112-104-74-52-48-70(116-99-41-25-17-33-87(99)108(9,10)88-34-18-26-42-100(88)116)62-80(74)78-60-68(46-50-72(78)102(104)110-90)114-95-37-21-13-29-83(95)106(5,6)84-30-14-22-38-96(84)114)64(2)56-75(63)65-43-53-89-91(57-65)111-103-73-51-47-69(115-97-39-23-15-31-85(97)107(7,8)86-32-16-24-40-98(86)115)61-79(73)77-59-67(45-49-71(77)101(103)109-89)113-93-35-19-11-27-81(93)105(3,4)82-28-12-20-36-94(82)113/h11-62H,1-10H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(c(cc1c1ccc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C)C)c1ccc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(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-46008
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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
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:
2024-11-25



