Bathophenanthrolinedisulfonic Acid Disodium Salt Hydrate - ≥98% , CAS No.53744-42-6

CAS: 53744-42-6 Cat. No.: B405678 Peso molecular: 536.48（anhydrous）

GRADE & PURITY ≥98%

Synonyms

4,7-Diphenyl-1,10-phenanthrolinium di(sodiosulphonate) | Disodium 4,4'-(1,10-phenanthroline-4,7-diyl)bis(benzenesulphonate) | J-610029 | Benzenesulfonic acid, 4,4'-(1,10-phenanthroline-4,7-diyl)bis-, disodium salt | disodium 4,7-diphenyl-1,10-phenanthroli

Storage

Room temperature

Specifications

Sinónimos

4, 7-Diphenyl-1, 10-phenanthrolinium di(sodiosulphonate) | Disodium 4, 4'-(1, 10-phenanthroline-4, 7-diyl)bis(benzenesulphonate) | J-610029 | Benzenesulfonic acid, 4, 4'-(1, 10-phenanthroline-4, 7-diyl)bis-, disodium salt | disodium 4, 7-diphenyl-1, 10-phenanthroli

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504756568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756568
• Sonrisas canónicas: C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
• InChIKey: PCNDSIWXTYFWIA-UHFFFAOYSA-L
• INCHI: 1S/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
• Isómeros SMILES: C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• CAS alternativo: 949162-66-7
• Peso molecular: 536.48（anhydrous）
• Reaxy-Rn: 9831013
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9831013&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenanthrolines Phenylpyridines Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 1,10-phenanthroline - 4-phenylpyridine - Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Azacycle - Organic alkali metal salt - Organic oxide - Organic salt - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic sodium salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• External Descriptors: organic sodium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 536.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 536.009 Da
• Monoisotopic Mass: 536.009 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 811.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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