ciba blue 2b - Biological stain , CAS No.2475-31-2

CAS: 2475-31-2 Cat. No.: C480707 Formula: C₁₆H₆Br₄N₂O₂ Molecular Weight: 577.852 EC Number: 219-598-1

GRADE & PURITY Biological Stain

Synonyms

(E)-5,5',7,7'-TETRABROMO-1H,1'H,3H,3'H-[2,2'-BIINDOLYLIDENE]-3,3'-DIONE | Brilliant Indigo 4BV | NSC 400980 | Tetra Blue 2B | SR-01000389040-1 | Sulfanthrene Blue 2B | Amanthrene Navy Blue new | 5.5'.7.7'-Tetrabromindigo | Ciba Brilliant Blue BS | SCHEMBL

Storage

Room temperature

Specifications

Synonyms

(E)-5,5',7,7'-TETRABROMO-1H,1'H,3H,3'H-[2,2'-BIINDOLYLIDENE]-3,3'-DIONE | Brilliant Indigo 4BV | NSC 400980 | Tetra Blue 2B | SR-01000389040-1 | Sulfanthrene Blue 2B | Amanthrene Navy Blue new | 5.5'.7.7'-Tetrabromindigo | Ciba Brilliant Blue BS | SCHEMBL

Specifications & Purity

Biological Stain

Storage

Room temperature

Grade

Biological Stain

Names and Identifiers

Canonical Smiles

C1=C(C=C(C2=C1C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4Br)Br)O)Br)Br

IUPAC Name

5,7-dibromo-2-(5,7-dibromo-3-hydroxy-1H-indol-2-yl)indol-3-one

InChIKey

ZLHGTHCCYUEAIK-UHFFFAOYSA-N

INCHI

1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21,23H

Isomeric SMILES

C1=C(C=C(C2=C1C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4Br)Br)O)Br)Br

Molecular Weight

577.852

Reaxy-Rn

61132884

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=61132884&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles Aryl ketones Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Aryl ketone - Benzenoid - Substituted pyrrole - Aryl halide - Aryl bromide - Heteroaromatic compound - Pyrrole - Ketone - Ketimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Imine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Molecular Weight: 577.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 577.712 Da
• Monoisotopic Mass: 573.716 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 574.000
• 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: 1