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Indanthrone - >90.0%(N）, high purity , CAS No.81-77-6
Basic Description
Synonyms
Indanthrone | Indanthrene | 81-77-6 | Vat blue 4 | Medium Blue | Anthraquinone Blue | Indanthren Blue | Carbanthrene Blue RS | Indanthrene Blue | Palanthrene Blue GPT | Lutetia Fast Blue RS | Caledon Blue RN | Ponsol RP | Ponsol Blue GZ | C.I. Vat Blue 4 | Celliton Blue RN | Graphtol Bl
Specifications & Purity
≥90%(N)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Benzodiazines
Intermediate Tree Nodes
Quinoxalines
Direct Parent
Phenazines and derivatives
Alternative Parents
Anthracenes Pyrazines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenazine - Anthracene - Benzenoid - Pyrazine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488180131
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488180131
IUPAC Name
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
INCHI
InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H
InChIKey
UHOKSCJSTAHBSO-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O
Isomeric SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O
RTECS
CB8761100
Molecular Weight
442.43
Reaxy-Rn
367131
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=367131&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
442.400 g/mol
XLogP3
4.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
0
Exact Mass
442.095 Da
Monoisotopic Mass
442.095 Da
Topological Polar Surface Area
92.300 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
857.000
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
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