N,N'-Bis(2-phenyl-ethyl)-3,4,9,10-perylene dicarboximide - sublimed grade, ≥99% , CAS No.67075-37-0

CAS: 67075-37-0 Cat. No.: N290354 Número EC: 266-564-7

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

67075-37-0|PEPTC|Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(2-phenylethyl)-|7,18-bis(2-phenylethyl)-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-

Storage

Room temperature

Specifications

Sinónimos

67075-37-0 | PEPTC | Anthra[2, 1, 9-def:6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone, 2, 9-bis(2-phenylethyl)- | 7, 18-bis(2-phenylethyl)-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-

Especificaciones y pureza

sublimed grade, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Sublimed grade

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)CCC9=CC=CC=C9)C2=O
• IUPAC Name: 7,18-bis(2-phenylethyl)-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
• InChIKey: IIKSFQIOFHBWSO-UHFFFAOYSA-N
• INCHI: 1S/C40H26N2O4/c43-37-29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)22-20-24-9-5-2-6-10-24)18-14-28(34(27)36)26-12-16-30(35(29)33(25)26)38(44)41(37)21-19-23-7-3-1-4-8-23/h1-18H,19-22H2
• Isómeros SMILES: C1=CC=C(C=C1)CCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)CCC9=CC=CC=C9)C2=O
• Reaxy-Rn: 737652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=737652&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Anthracenes Isoquinolones and derivatives Pyridinones Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - Pyridinone - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Lactam - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 598.600 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 598.189 Da
• Monoisotopic Mass: 598.189 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1070.000
• 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