C107H121N9

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/C107H121N9/c1-98(2,3)61-31-41-81-71(51-61)72-52-62(99(4,5)6)32-42-82(72)112(81)92-91(97-108-110-111-109-97)93(113-83-43-33-63(100(7,8)9)53-73(83)74-54-64(101(10,11)12)34-44-84(74)113)95(115-87-47-37-67(104(19,20)21)57-77(87)78-58-68(105(22,23)24)38-48-88(78)115)96(116-89-49-39-69(106(25,26)27)59-79(89)80-60-70(107(28,29)30)40-50-90(80)116)94(92)114-85-45-35-65(102(13,14)15)55-75(85)76-56-66(103(16,17)18)36-46-86(76)114/h31-60H,1-30H3,(H,108,109,110,111), and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)c1nn[nH]n1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(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-21131

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 208.0 (°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:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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