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N,N'-Bis(2-ethylhexyl)-3,4,9,10-perylenetetracarboxylic Diimide - ≥98.0%(N), high purity , CAS No.82531-03-1
Basic Description
Synonyms
['Plast Orange 8160']
Specifications & Purity
≥98%(N)
Shipped In
Normal
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 Isoquinolones and derivatives Pyridinones Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - Pyridinone - Pyridine - 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
Pubchem Sid
488202438
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488202438
IUPAC Name
7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
INCHI
InChI=1S/C40H42N2O4/c1-5-9-11-23(7-3)21-41-37(43)29-17-13-25-27-15-19-31-36-32(40(46)42(39(31)45)22-24(8-4)12-10-6-2)20-16-28(34(27)36)26-14-18-30(38(41)44)35(29)33(25)26/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKey
WEHOVFLILUDUKQ-UHFFFAOYSA-N
Smiles
CCCCC(CC)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CC(CC)CCCC)C1=O
Isomeric SMILES
CCCCC(CC)CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CC(CC)CCCC)C1=O
Molecular Weight
614.79
Reaxy-Rn
5368828
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5368828&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light Sensitive
Molecular Weight
614.800 g/mol
XLogP3
10.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
12
Exact Mass
614.314 Da
Monoisotopic Mass
614.314 Da
Topological Polar Surface Area
74.800 Ų
Heavy Atom Count
46
Formal Charge
0
Complexity
1030.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
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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B2316291