Rubrene(CAS No. 517-51-1)

Rubrene C42H28 (cas 517-51-1) Molecular Structure

517-51-1 Structure

Identification and Related Records

【Name】
Rubrene
【Iupac name】
5,6,11,12-tetraphenyltetracene
【CAS Registry number】
517-51-1
【Synonyms】
5,6,11,12-Tetraphenylnaphthacene
【EINECS(EC#)】
208-242-0
【Molecular Formula】
C42H28 (Products with the same molecular formula)
【Molecular Weight】
532.68
【Inchi】
InChI=1/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
【InChIKey】
YYMBJDOZVAITBP-UHFFFAOYSA-N
【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
【MOL File】
517-51-1.mol

Chemical and Physical Properties

【Appearance】
red crystalline powder
【Density】
1.176g/cm3
【Melting Point】
>315℃
【Boiling Point】
649 °C at 760 mmHg
【Refractive Index】
1.716
【Flash Point】
351.6 °C
【Solubilities】
Insoluble
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:532.67172 [g/mol]
Molecular Formula:C42H28
XLogP3-AA:12.2
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:4
Exact Mass:532.219101
MonoIsotopic Mass:532.219101
Topological Polar Surface Area:0
Heavy Atom Count:42
Formal Charge:0
Complexity:696
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Ring Count:8
Effective Rotor Count:4
Conformer Sampling RMSD:0.8
CID Conformer Count:1

Safety and Handling

【Safety Statements 】
S22;S24/25
【Safety】

Safety Statements: 22-24/25
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
F: 10-23

【Specification】

 Rubrene (CAS NO.517-51-1) is also named as 5,6,11,12-Tetraphenylnaphthacene;rubrene ; 5,6,11,12-tetraphenyl-naphthacen ; 5,6,11,12-tetraphenyl-naphthacene,(rubrene) ; 5,6,11,12-Tetraphenyltetracene ; Naphthacene, 5,6,11,12-tetraphenyl- ; naphthacene,5,6,11,12-tetraphenyl- and so on. It is a red crystalline powder.

Supplier Location

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