N,N'-Diheptyl-3,4,9,10-perylene dicarboximide - sublimed grade, ≥99% , CAS No.95689-91-1

CAS: 95689-91-1 Cat. No.: N290341 Molecular Weight: 586.72 EC Number: 804-603-7

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

HepPTC | 2,9-Diheptylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | n,n'-diheptyl-3,4,9,10-perylene dicarboximide | N,N'-Bis(n-heptyl)-3,4,9,10-perylenedicarboximide | 2,9-Diheptylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3

Storage

Room temperature

Specifications

Synonyms

HepPTC | 2, 9-Diheptylanthra[2, 1, 9-def:6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetraone | n, n'-diheptyl-3, 4, 9, 10-perylene dicarboximide | N, N'-Bis(n-heptyl)-3, 4, 9, 10-perylenedicarboximide | 2, 9-Diheptylanthra[2, 1, 9-def:6, 5, 10-d'e'f']diisoquinoline-1, 3

Specifications & Purity

sublimed grade, ≥99%

Storage

Room temperature

Grade

Sublimed grade

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCCCC)C1=O
• IUPAC Name: 7,18-diheptyl-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: WXLGICNTPAGZCR-UHFFFAOYSA-N
• INCHI: 1S/C38H38N2O4/c1-3-5-7-9-11-21-39-35(41)27-17-13-23-25-15-19-29-34-30(38(44)40(37(29)43)22-12-10-8-6-4-2)20-16-26(32(25)34)24-14-18-28(36(39)42)33(27)31(23)24/h13-20H,3-12,21-22H2,1-2H3
• Isomeric SMILES: CCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCCCC)C1=O
• Molecular Weight: 586.72
• Reaxy-Rn: 8888962
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8888962&ln=

Taxonomic Classification

Taxonomy Tree

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

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 207-214 °C
• Molecular Weight: 586.700 g/mol
• XLogP3: 9.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 586.283 Da
• Monoisotopic Mass: 586.283 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 966.000
• 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