4-(5-(9,9-Dioctyl-9H-fluoren-2-yl)-4-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole - MW＞ 5,000 (GPC) , CAS No.188-72-7

CAS: 188-72-7 Cat. No.: D290333

GRADE & PURITY MW＞ 5,000 (GPC)

Synonyms

Tribenzo[de,kl,rst]pentaphene|terrylene|188-72-7|Chalkacene|Terrylen|Tribenzo(de,kl,rst)pentaphene|DTT-8|octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene|starbld0016685

Storage

Room temperature

Specifications

Synonyms

Tribenzo[de, kl, rst]pentaphene | terrylene | 188-72-7 | Chalkacene | Terrylen | Tribenzo(de, kl, rst)pentaphene | DTT-8 | octacyclo[12.12.2.12, 6.115, 19.011, 27.024, 28.010, 30.023, 29]triaconta-1(27), 2, 4, 6(30), 7, 9, 11, 13, 15, 17, 19(29), 20, 22, 24(28), 25-pentadecaene | starbld0016685

Specifications & Purity

MW＞ 5, 000 (GPC)

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C3C(=C1)C4=C5C(=CC=C6C5=C(C=C4)C7=CC=CC8=C7C6=CC=C8)C3=CC=C2
• IUPAC Name: octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene
• InChIKey: BIGSSBUECAXJBO-UHFFFAOYSA-N
• INCHI: 1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H
• Isomeric SMILES: C1=CC2=C3C(=C1)C4=C5C(=CC=C6C5=C(C=C4)C7=CC=CC8=C7C6=CC=C8)C3=CC=C2
• Reaxy-Rn: 1890317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1890317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Chrysenes Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-a-pyrene - Chrysene - Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
• External Descriptors: ortho- and peri-fused polycyclic arene

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

• Molecular Weight: 376.400 g/mol
• XLogP3: 8.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 376.125 Da
• Monoisotopic Mass: 376.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 570.000
• 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