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Materials Science
Electronic Materials
OLED and PLED Materials
Anthra[2",1",9":4,5,6:6",5",10":4',5',6']diisoquino[2,1-a: 2',1'-a']diperimidine-12,25-dione, with cis isomer - Sublimed product, high purity , CAS No.6859-32-1
Anthra[2",1",9":4,5,6:6",5",10":4',5',6']diisoquino[2,1-a: 2',1'-a']diperimidine-12,25-dione, with cis isomer - Sublimed product, high purity , CAS No.6859-32-1
Basic Description
Synonyms
6859-32-1 | Anthra(2'',1'',9'':4,5,6: 6'',5'',10'':4',5',6')diisoquino(2,1-a:2',1'-a')diperimidine-12,25-dione | UNII-3LD355UTRS | 3LD355UTRS | Anthra[2'',1'',9'':4,5,6;6'',5'',10'':4',5',6']diisoquino[2,1-a:2',1'-a']diperimidine-12,25-dione | 7,17,28,38-tetrazatri
Specifications & Purity
sublimed grade
Grade
sublimed grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenanthrenes and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenanthrenes and derivatives
Alternative Parents
Anthracenes Perimidines Isoquinolones and derivatives Pyridopyrimidines Pyridinones Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Anthracene - Phenanthrene - Perimidine - Isoquinolone - Isoquinoline - Pyridopyrimidine - Quinazoline - Pyridinone - Pyridine - Pyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
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.
Names and Identifiers
IUPAC Name
7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione
INCHI
InChI=1S/C44H20N4O2/c49-43-29-19-15-25-24-14-18-28-40-30(44(50)48-34-12-4-8-22-6-2-10-32(36(22)34)46-42(28)48)20-16-26(38(24)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H
InChIKey
MDFFDZMXEZGZPB-UHFFFAOYSA-N
Smiles
C1=CC2=C3C(=C1)N=C4C5=C6C(=CC=C7C6=C(C=C5)C8=CC=C9C1=C(C=CC7=C81)C1=NC5=CC=CC6=C5C(=CC=C6)N1C9=O)C(=O)N4C3=CC=C2
Isomeric SMILES
C1=CC2=C3C(=C1)N=C4C5=C6C(=CC=C7C6=C(C=C5)C8=CC=C9C1=C(C=CC7=C81)C1=NC5=CC=CC6=C5C(=CC=C6)N1C9=O)C(=O)N4C3=CC=C2
Reaxy-Rn
877643
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=877643&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
636.700 g/mol
XLogP3
8.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
636.159 Da
Monoisotopic Mass
636.159 Da
Topological Polar Surface Area
65.300 Ų
Heavy Atom Count
50
Formal Charge
0
Complexity
1460.000
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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