Rubrene(517-51-1) IR1
Molecular FormulaC42H28
Molecular Weight532.67
InChIInChI=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
InChIKey YYMBJDOZVAITBP-UHFFFAOYSA-N
SmilesC1=C2C(C(C3=CC=CC=C3)=C3C(=C2C2=CC=CC=C2)C(C2=CC=CC=C2)=C2C(C=CC=C2)=C3C2=CC=CC=C2)=CC=C1
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MassMS-NW-2763 5,6,11,12-tetraphenylnaphthacene C42H28 (Mass of molecular ion: 532)
Source Temperature: 270 °C Sample Temperature: 220 °C Direct, 75 eV
18.0 3.9 28.0 2.5 51.0 1.7 77.0 2.8 78.0 1.2 175.0 1.1 180.5 1.1 181.5 1.5 186.0 1.4 187.0 4.9 187.5 2.5 188.0 26.0 188.5 13.0 189.0 4.0 192.5 1.1 193.5 1.0 198.0 1.1 199.0 2.4 199.5 1.1 200.0 1.5 204.5 1.8 205.0 1.0 205.5 4.1 206.0 2.7 206.5 2.3 207.0 1.5 210.0 1.1 211.0 3.2 211.5 1.9 212.0 6.9 212.5 4.0 213.0 4.7 213.5 2.0 216.5 1.4 217.5 4.3 218.0 3.4 218.5 6.6 219.0 7.0 219.5 6.1 220.0 2.9 223.0 2.1 223.5 1.1 224.0 4.1 224.5 2.3 225.0 3.9 225.5 2.5 226.0 4.7 226.5 4.1 227.0 14.9 227.5 6.9 228.0 1.7 229.5 1.2 236.0 1.5 237.0 1.2 242.5 1.2 243.0 1.0 249.0 1.0 250.0 1.0 265.0 1.0 266.0 4.3 266.5 1.9 267.0 1.1 350.0 1.4 363.0 2.7 364.0 1.4 372.0 1.0 374.0 4.5 375.0 3.3 376.0 22.3 377.0 30.7 378.0 39.2 379.0 11.9 380.0 2.1 413.0 1.1 424.0 1.3 425.0 1.0 426.0 1.2 427.0 1.2 437.0 1.2 439.0 2.0 440.0 1.6 441.0 1.0 448.0 1.2 449.0 1.1 450.0 1.9 451.0 1.9 452.0 3.4 453.0 7.6 454.0 11.5 455.0 35.5 456.0 13.6 457.0 3.1 530.0 4.1 531.0 4.4 532.0 100.0 533.0 47.0 534.0 11.6 535.0 1.9
in CDCl3
KBr disc
nujol mull
