Tetraphenylcyclopentadienone(479-33-4) MS
Product NameTetraphenylcyclopentadienone
CAS479-33-4
Molecular FormulaC29H20O
Molecular Weight384.47
InChIInChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H
InChIKey PLGPSDNOLCVGSS-UHFFFAOYSA-N
SmilesC1(=O)C(C2=CC=CC=C2)=C(C2=CC=CC=C2)C(C2=CC=CC=C2)=C1C1=CC=CC=C1
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MassMS-NW-7038 tetraphenylcyclopentadienone C29H20O (Mass of molecular ion: 384)
Source Temperature: 220 °C Sample Temperature: 180 °C Direct, 75 eV
39.0 1.5 51.0 2.9 63.0 1.3 76.0 1.1 77.0 2.9 78.0 1.3 89.0 1.2 102.0 1.1 105.0 1.2 115.0 1.0 126.0 3.3 137.0 1.0 138.0 3.1 138.5 1.3 139.0 4.0 150.0 3.1 151.0 4.7 152.0 7.1 153.0 2.6 156.5 1.6 162.0 1.7 163.0 3.2 165.0 1.9 168.5 1.9 169.0 1.5 169.5 2.8 170.0 2.0 174.0 1.2 175.0 2.9 175.5 1.6 176.0 10.0 177.0 6.8 178.0 94.5 179.0 14.8 180.0 1.2 192.0 1.5 200.0 1.1 202.0 1.6 250.0 1.2 252.0 1.8 263.0 1.4 265.0 2.1 267.0 2.7 274.0 1.7 276.0 7.1 277.0 5.5 278.0 8.8 279.0 7.2 280.0 1.7 289.0 1.0 305.0 1.5 306.0 1.8 307.0 4.5 308.0 1.1 326.0 1.5 339.0 1.9 340.0 1.0 350.0 1.6 351.0 1.1 352.0 2.0 353.0 1.7 354.0 1.4 355.0 3.2 356.0 37.5 357.0 11.5 358.0 2.0 383.0 2.4 384.0 100.0 385.0 31.9 386.0 6.7 387.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C29 H20 O 0.039 g : 0.5 ml CDCl3 tetraphenylcyclopentadienone 
Assign. Shift(ppm)
A 7.23 B 7.156 C 6.923
Hz ppm Int.2899.54 7.256 41 2898.32 7.253 75 2896.97 7.249 56 2896.12 7.247 54 2894.17 7.242 200 2891.11 7.235 435 2887.94 7.227 1000 2885.74 7.221 292 2884.77 7.219 235 2883.42 7.215 321 2882.08 7.212 220 2880.62 7.208 101 2879.88 7.207 86 2878.91 7.204 89 2877.69 7.201 53 2877.08 7.200 59 2875.73 7.196 38 2867.80 7.176 216 2866.33 7.173 109 2861.57 7.161 188 2860.11 7.157 361 2854.61 7.143 70 2852.91 7.139 181 2851.81 7.136 110 2773.19 6.940 45 2771.24 6.935 270 2770.14 6.932 323 2765.01 6.919 88 2763.06 6.914 326 2761.60 6.911 242
in CDCl3
KBr disc
nujol mull
