chempirical

Rubrene

C42H28CAS 517-51-1532.69 g/mol

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Properties

Molecular formula
C42H28
Molar mass
532.69 g/mol
Exact mass
532.2191 Da
Melting point
331 °C
logP
11.81Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
4

Identifiers

CAS number
517-51-1
SMILES
c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChIKey
YYMBJDOZVAITBP-UHFFFAOYSA-N
InChI
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

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Names and synonyms

6 names
  • Naphthacene, 5,6,11,12-tetraphenyl-
  • 5,6,11,12-Tetraphenylnaphthacene
  • 5,6,11,12-Tetraphenyltetracene
  • Rubren
  • NSC 16080
  • NSC 614322

Work with Rubrene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

9,10-Diphenylanthracene1499-10-176 % similar 9-Phenylanthracene602-55-152 % similar 9-(4′-Biphenylyl)-10-bromoanthracene400607-05-852 % similar 1,3-Diphenylisobenzofuran5471-63-650 % similar 9-Phenylacridine602-56-250 % similar Biphenyl92-52-447 % similar B-(10-[1,1′-Biphenyl]-4-yl-9-anthracenyl)boronic acid400607-47-846 % similar Para-quaterphenyl135-70-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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