Bathocuproine(4733-39-5) 13C NMR
Product NameBathocuproine
CAS4733-39-5
Molecular FormulaC26H20N2
Molecular Weight360.45
InChIInChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3
InChIKey STTGYIUESPWXOW-UHFFFAOYSA-N
SmilesN1C2C(=CC=C3C=2N=C(C)C=C3C2=CC=CC=C2)C(C2=CC=CC=C2)=CC=1C
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MassMS-NW-2370 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline C26H20N2 (Mass of molecular ion: 360)
Source Temperature: 250 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 1.3 18.0 6.9 28.0 1.3 39.0 1.4 51.0 2.3 52.0 1.1 63.0 1.1 77.0 2.7 78.0 5.0 108.5 1.1 109.0 1.1 115.0 1.3 125.0 1.0 126.0 1.0 128.0 1.0 129.0 1.7 131.5 1.0 137.0 1.0 138.0 1.6 139.0 1.2 140.0 1.0 144.5 1.4 145.5 1.0 150.0 1.0 151.0 2.5 151.5 1.4 152.0 2.2 152.5 1.0 153.0 1.0 157.5 2.4 158.0 2.3 158.5 2.1 159.0 2.3 159.5 1.3 164.0 1.6 164.5 1.8 165.0 2.4 170.5 1.1 171.0 2.4 171.5 3.0 172.0 5.1 172.5 2.0 177.0 1.0 178.0 2.2 178.5 1.9 179.0 2.1 180.0 8.6 180.5 2.3 189.0 1.3 214.0 1.2 216.0 1.1 240.0 1.1 241.0 1.0 257.0 1.0 258.0 1.5 282.0 1.2 283.0 1.8 284.0 2.0 315.0 1.0 316.0 1.1 317.0 1.3 318.0 1.2 319.0 1.2 343.0 1.8 344.0 1.2 345.0 2.0 356.0 1.3 357.0 2.9 358.0 5.4 359.0 15.7 360.0 100.0 361.0 28.3 362.0 4.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C26 H20 N2 0.027 g : 0.5 ml CDCl3 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline 
Assign. Shift(ppm)
A 7.751 B 7.51 C 7.51 D 7.48 E 7.450 F 2.996 B,C AND D WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.3097.90 7.752 472 3009.52 7.531 43 3008.18 7.528 48 3005.74 7.521 242 3005.25 7.520 221 3004.76 7.519 264 3004.03 7.517 252 3001.22 7.510 357 3000.37 7.508 378 2997.80 7.502 64 2996.70 7.499 55 2996.09 7.497 58 2995.00 7.495 50 2992.55 7.488 105 2991.70 7.486 71 2989.62 7.481 75 2988.65 7.479 99 2985.47 7.471 47 2984.01 7.467 61 2981.69 7.461 34 2979.37 7.455 40 2977.42 7.451 382 1197.63 2.997 1000
in CDCl3
KBr disc
nujol mull
