Rubrene - PrimorTrace™, sublimed grade, ≥99.99% metals basis , CAS No.517-51-1

CAS: 517-51-1 Cat. No.: R432820 Formula: C₄₂H₂₈ Molecular Weight: 532.67 Beilstein Registry Number: 1917339 EC Number: 208-242-0 PubChem CID: 68203

GRADE & PURITY PrimorTrace™, Sublimed grade, ≥99.99% metals basis

Synonyms

rubreneperoxide | Q415911 | 5,11,12-Tetraphenylnaphthacene | Naphthacene,6,11,12-tetraphenyl- | 5,6,11,12-tetraphenyl-naphthacene, (rubrene) | 5,6,11,12-Tetraphenyltetracene | A828751 | Rubrene, sublimed grade, 99.99% trace metals basis | AKOS015840537 |

Storage

Room temperature

Shipped In

Normal

Overview

TGA/DSC Lot specific traces available upon request

Application

Organic electronic material useful as OLED dopant (red, λ em = 550nm) and as p-type organic semiconductor. Carrier mobilities of 8-20 cm 2 / Vs can be achieved in OFETs based on single crystals of sublimed rubrene. Reagent for chemiluminescence research and for transition metal complex ligation.

Specifications

Synonyms

rubreneperoxide | Q415911 | 5,11,12-Tetraphenylnaphthacene | Naphthacene,6,11,12-tetraphenyl- | 5,6,11,12-tetraphenyl-naphthacene, (rubrene) | 5,6,11,12-Tetraphenyltetracene | A828751 | Rubrene, sublimed grade, 99.99% trace metals basis | AKOS015840537 |

Specifications & Purity

PrimorTrace™, sublimed grade, ≥99.99% metals basis

Storage

Room temperature

Shipped In

Normal

Grade

PrimorTrace™, Sublimed grade

Purity

≥99.99% metals basis

Names and Identifiers

Pubchem Sid

528774543

Canonical Smiles

C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8

IUPAC Name

5,6,11,12-tetraphenyltetracene

InChIKey

YYMBJDOZVAITBP-UHFFFAOYSA-N

INCHI

1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8

WGK Germany

3

PubChem CID

68203

Molecular Weight

532.67

Beilstein

1917339

Reaxy-Rn

1917339

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Arylnaphthalene lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Arylnaphthalene lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylnaphthalene lignans
• Alternative Parents: Linear diarylheptanoids Naphthacenes Benzene and substituted derivatives Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Arylnaphthalene lignan skeleton - Tetracene - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.
• 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

• x_melt_point_char: 330-335 °C
• Molecular Weight: 532.700 g/mol
• XLogP3: 12.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 532.219 Da
• Monoisotopic Mass: 532.219 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 696.000
• 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