N,N'-Dipentil-3,4,9,10-perileno dicarboximida - grado sublimado, ≥99% , CAS No.76372-75-3

CAS: 76372-75-3 Cat. No.: N290253 Número EC: 636-034-3

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

2,9-Dipentylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | 2,9-Dipentylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone | AKOS027327721 | N,N'-Dipentyl-3,4,9,10-perylenedicarboximide | 7,18-dipen

Storage

Room temperature

Specifications

Sinónimos

2, 9-Dipentylanthra[2, 1, 9-def:6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetraone | 2, 9-Dipentylisoquinolino[4', 5', 6':6, 5, 10]anthra[2, 1, 9-def]isoquinoline-1, 3, 8, 10(2H, 9H)-tetrone | AKOS027327721 | N, N'-Dipentyl-3, 4, 9, 10-perylenedicarboximide | 7, 18-dipen

Especificaciones y pureza

grado sublimado, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Sublimed grade

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCC)C1=O
• IUPAC Name: 7,18-dipentyl-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: JNZZCMNXYAOLTO-UHFFFAOYSA-N
• INCHI: 1S/C34H30N2O4/c1-3-5-7-17-35-31(37)23-13-9-19-21-11-15-25-30-26(34(40)36(33(25)39)18-8-6-4-2)16-12-22(28(21)30)20-10-14-24(32(35)38)29(23)27(19)20/h9-16H,3-8,17-18H2,1-2H3
• Isómeros SMILES: CCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCC)C1=O
• Reaxy-Rn: 4616710
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4616710&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 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
• 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: 530.600 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 530.221 Da
• Monoisotopic Mass: 530.221 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 907.000
• 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