1,1'-Iminodianthraquinone [for Determination of Boron] - ≥98%(N) , CAS No.82-22-4

CAS: 82-22-4 Cat. No.: I157649 Molecular Weight: 429.43 EC Number: 201-405-7

GRADE & PURITY ≥98%(N)

Synonyms

1-[(9,10-dioxo-1-anthryl)amino]anthracene-9,10-dione | BIDD:GT0777 | Bis-(1-anthrachinonyl)amin [Czech] | 1,1'-Dianthraquinonylamine | 1,1'-Iminodianthraquinone | STK027253 | Anthraquinone,1'-iminodi- | 4-14-00-00432 (Beilstein Handbook Reference) | Bis(1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-[(9, 10-dioxo-1-anthryl)amino]anthracene-9, 10-dione | BIDD:GT0777 | Bis-(1-anthrachinonyl)amin [Czech] | 1, 1'-Dianthraquinonylamine | 1, 1'-Iminodianthraquinone | STK027253 | Anthraquinone, 1'-iminodi- | 4-14-00-00432 (Beilstein Handbook Reference) | Bis(1

Specifications & Purity

≥98%(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(N)

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC=CC5=C4C(=O)C6=CC=CC=C6C5=O
• IUPAC Name: 1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
• InChIKey: WITKIIIPSSFHST-UHFFFAOYSA-N
• INCHI: 1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC=CC5=C4C(=O)C6=CC=CC=C6C5=O
• RTECS: CB7780000
• Molecular Weight: 429.43
• Reaxy-Rn: 2607016
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2607016&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Vinylogous amides Secondary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Aryl ketone - Vinylogous amide - Ketone - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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: 429.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 429.1 Da
• Monoisotopic Mass: 429.1 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 783.000
• 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