4,7-dibromo-1,10-phenanthroline

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/C12H6Br2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H, and canonical SMILES descriptor[cheminf_000007]: Brc1ccnc2c1ccc1c2nccc1Br, and by the IUPAC name[cheminf_000107]: 4,7-dibromo-1,10-phenanthroline.

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-56098

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

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

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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)

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

本数据集所涉物理化学实体[CHEBI_24431]与分子[CHEBI_25367]相关联。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C12H6Br2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H；标准SMILES描述符[cheminf_000007]：Brc1ccnc2c1ccc1c2nccc1Br；IUPAC命名[cheminf_000107]：4,7-二溴-1,10-邻菲啰啉。
该物理化学实体[CHEBI_24431]包含溶剂组分[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：
该物理化学实体[CHEBI_24431]在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-56098
该物理化学实体[CHEBI_24431]可通过以下物理性质描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下分析测定实验[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000601 | 异核多键相关谱（HMBC）
CHMO:0000596 | 无畸变极化转移增强实验（DEPT）
CHMO:0000596 | 无畸变极化转移增强实验（DEPT）
CHMO:0000599 | 相关光谱法（COSY）
CHMO:0000604 | 异核单量子相干谱（HSQC）
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT）的分子档案库，其样本编号为：
所用本体如下：
CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（用于描述化学实体的相关信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）