cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qcgqheftblbccj-jlxbfwjwsa-n.2
title: 2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy)-3-((E)-2-(3-((E)-2-(3-methylquinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline
title: InChI=1S/C39H23F17N6O/c1-20-21(58-23-9-3-2-8-22(23)57-20)14-15-28-29(60-25-11-5-4-10-24(25)59-28)16-17-30-31(62-27-13-7-6-12-26(27)61-30)63-19-18-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h2-17H,18-19H2,1H3/b15-14+,17-16+

description: This dataset contains experimental data from a sample (InChI=1S/C39H23F17N6O/c1-20-21(58-23-9-3-2-8-22(23)57-20)14-15-28-29(60-25-11-5-4-10-24(25)59-28)16-17-30-31(62-27-13-7-6-12-26(27)61-30)63-19-18-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h2-17H,18-19H2,1H3/b15-14+,17-16+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/qcgqheftblbccj-jlxbfwjwsa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C39H23F17N6O/c1-20-21(58-23-9-3-2-8-22(23)57-20)14-15-28-29(60-25-11-5-4-10-24(25)59-28)16-17-30-31(62-27-13-7-6-12-26(27)61-30)63-19-18-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h2-17H,18-19H2,1H3/b15-14+,17-16+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.70–2.95 (m, 2H, CH2CF2), 3.03 (s, 3H, CH3), 4.94 (t, J = 6.7 Hz, 2H, CH2CH2CF2), 7.58–7.73 (m, 2H, HAr), 7.70–7.80 (m, 4H, HAr), 7.85 (dd, J = 8.0 Hz, J = 1.5 Hz, 1H, HAr), 7.98–8.07 (m, 1H, HAr), 8.07–8.20 (m, 4H, HAr), 8.44 (d, J = 14.8 Hz, 1H, HAlkene), 8.50 (d, J = 15.3 Hz, 1H, HAlkene), 8.75 (d, J = 15.2 Hz, 1H, HAlkene). 8.79 (d, J = 15.2 Hz, 1H, HAlkene). Impurities: 0.09 and 2.17 ppm.
DOI: 10.14272/qcgqheftblbccj-jlxbfwjwsa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C39H23F17N6O/c1-20-21(58-23-9-3-2-8-22(23)57-20)14-15-28-29(60-25-11-5-4-10-24(25)59-28)16-17-30-31(62-27-13-7-6-12-26(27)61-30)63-19-18-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h2-17H,18-19H2,1H3/b15-14+,17-16+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3053, 2915, 2162, 1959, 1849, 1824, 1711, 1632, 1606, 1575, 1553, 1519, 1483, 1419, 1401, 1385, 1370, 1329, 1302, 1286, 1197, 1142, 1132, 1115, 1082, 1055, 1009, 970, 953, 932, 918, 901, 867, 856, 827, 805, 755, 722, 704, 681, 656, 622, 609, 558, 531, 511, 475, 465, 443, 422, 409, 394, 384 cm–1.
DOI: 10.14272/qcgqheftblbccj-jlxbfwjwsa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C39H23F17N6O/c1-20-21(58-23-9-3-2-8-22(23)57-20)14-15-28-29(60-25-11-5-4-10-24(25)59-28)16-17-30-31(62-27-13-7-6-12-26(27)61-30)63-19-18-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h2-17H,18-19H2,1H3/b15-14+,17-16+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 23.2, 31.0 (t, J = 21.7 Hz), 58.9 (t, J = 4.2 Hz), 127.1, 127.5, 128.5, 129.3, 129.4, 129.4, 129.5, 129.5, 129.9, 130.1, 130.4, 130.5, 130.5, 130.8, 131.0, 131.7, 139.5, 140.3, 141.7, 141.8, 142.3, 142.4, 142.9, 148.6, 148.7, 149.1, 153.3, 155.1. Missing signals (8C , CF2 and CF3).
DOI: 10.14272/qcgqheftblbccj-jlxbfwjwsa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C39H23F17N6O/c1-20-21(58-23-9-3-2-8-22(23)57-20)14-15-28-29(60-25-11-5-4-10-24(25)59-28)16-17-30-31(62-27-13-7-6-12-26(27)61-30)63-19-18-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h2-17H,18-19H2,1H3/b15-14+,17-16+

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 917 (15) [M+3H]+, 916 (37) [M+2H]+, 915 (77) [M+H]+, 914 (30) [M]+, 323 (100), 321 (86), 311 (78), 309 (99), 169 (93), 143 (74). HRMS–FAB (m/z): [M+H]+ calcd for C39H24O1N6F17 , 915.1740; found, 915.1739.
DOI: 10.14272/anwlpjojnnvqhn-upxlxjchsa-n.1
title: 2-(4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,3-dioxolan-2-yl)-3-((E)-2-(3-((E)-2-(3-((E)-2-(3-methylquinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline
title: InChI=1S/C51H31F17N8O2/c1-26-28(70-30-11-3-2-10-29(30)69-26)18-19-37-38(72-32-13-5-4-12-31(32)71-37)20-21-39-40(74-34-15-7-6-14-33(34)73-39)22-23-41-42(76-36-17-9-8-16-35(36)75-41)43-77-25-27(78-43)24-44(52,53)45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)68/h2-23,27,43H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: This dataset contains experimental data from a sample (InChI=1S/C51H31F17N8O2/c1-26-28(70-30-11-3-2-10-29(30)69-26)18-19-37-38(72-32-13-5-4-12-31(32)71-37)20-21-39-40(74-34-15-7-6-14-33(34)73-39)22-23-41-42(76-36-17-9-8-16-35(36)75-41)43-77-25-27(78-43)24-44(52,53)45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)68/h2-23,27,43H,24-25H2,1H3/b19-18+,21-20+,23-22+). The datasets from the following experiments are available: mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/anwlpjojnnvqhn-upxlxjchsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C51H31F17N8O2/c1-26-28(70-30-11-3-2-10-29(30)69-26)18-19-37-38(72-32-13-5-4-12-31(32)71-37)20-21-39-40(74-34-15-7-6-14-33(34)73-39)22-23-41-42(76-36-17-9-8-16-35(36)75-41)43-77-25-27(78-43)24-44(52,53)45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)68/h2-23,27,43H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1606, 1547, 1524, 1483, 1436, 1407, 1366, 1350, 1332, 1316, 1289, 1235, 1196, 1146, 1129, 1078, 1024, 1007, 967, 921, 891, 874, 860, 827, 756, 724, 708, 691, 659, 611, 589, 558, 547, 528, 503, 473, 442, 421, 397, 387, 375 cm–1.
DOI: 10.14272/anwlpjojnnvqhn-upxlxjchsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C51H31F17N8O2/c1-26-28(70-30-11-3-2-10-29(30)69-26)18-19-37-38(72-32-13-5-4-12-31(32)71-37)20-21-39-40(74-34-15-7-6-14-33(34)73-39)22-23-41-42(76-36-17-9-8-16-35(36)75-41)43-77-25-27(78-43)24-44(52,53)45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)68/h2-23,27,43H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 380, 293, 245 nm.
DOI: 10.14272/anwlpjojnnvqhn-upxlxjchsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C51H31F17N8O2/c1-26-28(70-30-11-3-2-10-29(30)69-26)18-19-37-38(72-32-13-5-4-12-31(32)71-37)20-21-39-40(74-34-15-7-6-14-33(34)73-39)22-23-41-42(76-36-17-9-8-16-35(36)75-41)43-77-25-27(78-43)24-44(52,53)45(54,55)46(56,57)47(58,59)48(60,61)49(62,63)50(64,65)51(66,67)68/h2-23,27,43H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: dataset for mass spectrometry (MS) MS (MALDI-TOF, DCTB), m/z (%): 2222 (18) [2M+2H]+, 2221 (17) [2M+H]+, 1362 (48), 1361 (60), 1112 (58) [M+2H]+, 1111 (100) [M+H]+, 752 (21), 751 (25). HRMS–MALDI-TOF (m/z): [M + H]+ calcd for C51H32O2N8F17: 1111.2298; found 1111.2306.
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 392 (4.56), 272 (4.44) nm.
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 14.2 (CH3), 22.8 (CH2), 23.1(CH3), 26.4 (CH2), 29.0 (CH2), 29.4 (CH2), 29.5 (CH2), 32.0 (CH2), 67.2 (CH2), 126.9 (2C, CH), 128.3 (CH), 129.1 (CH), 129.4 (CH), 129.6 (CH), 130.0 (CH), 130.1 (CH), 130.6 (CH), 130.8 (CH), 139.1 (Cq), 140.7 (Cq), 141.6 (Cq), 141.7 (Cq), 143.2 (Cq), 149.4 (Cq), 153.2 (Cq), 156.3 (Cq).
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 0.81–0.93 (m, 3H, CH2CH3), 1.2–1.49 (m, 8H, CH2), 1.52–1.64 (m, 2H, CH2), 1.91–2.02 (m, 2H, CH2), 2.98 (s, 3H, CH3), 4.59 (t, J = 6.7 Hz, 2H, OCH2), 7.56 (ddd, J = 8.3 Hz, J = 7.0 Hz, J = 1.5 Hz, 1H, HAr), 7.64 (ddd, J = 8.4 Hz, J = 7.0 Hz, J = 1.5 Hz, 1H, HAr), 7.68–7.76 (m, 2H, HAr), 7.81 (dd, J = 8.4 Hz, J = 1.2 Hz, 1H, HAr), 7.98–8.03 (m, 1H, HAr), 8.04 (dd, J = 8.4 Hz, J = 1.4 Hz, 1H, HAr), 8.08–8.15 (m, 1H, HAr), 8.42 (d, J = 15.4 Hz, 1H, HAlkene), 8.47 (d, J = 15.4 Hz, 1H, HAlkene). Impurity: 5.29 ppm (methylene chloride).
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061, 2952, 2919, 2893, 2871, 2851, 1625, 1609, 1571, 1553, 1489, 1466, 1434, 1415, 1391, 1371, 1364, 1346, 1332, 1312, 1281, 1272, 1230, 1218, 1207, 1149, 1136, 1126, 1108, 1082, 1064, 1026, 1016, 1006, 976, 960, 950, 924, 909, 870, 860, 802, 789, 765, 755, 722, 703, 683, 630, 606, 560, 547, 531, 523, 490, 477, 443, 426, 404, 390 cm–1.
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n.1
title: (E)-2-methyl-3-(2-(3-(octyloxy)quinoxalin-2-yl)vinyl)quinoxaline
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: This dataset contains experimental data from a sample (InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 428 (26) [M+2H]+, 427 (100) [M+H]+, 297 (32), 282 (71), 223 (91). HRMS–ESI (m/z): [M + H]+ calcd for C27H31N4O 427.2419; found 427.2489.
DOI: 10.14272/plnpgxwuffpegz-islyrvaysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C27H30N4O/c1-3-4-5-6-7-12-19-32-27-26(30-24-15-10-11-16-25(24)31-27)18-17-21-20(2)28-22-13-8-9-14-23(22)29-21/h8-11,13-18H,3-7,12,19H2,1-2H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ozfodnqxicacnc-upxlxjchsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C49H29F17N8O/c1-26-27(68-29-11-3-2-10-28(29)67-26)18-19-36-37(70-31-13-5-4-12-30(31)69-36)20-21-38-39(72-33-15-7-6-14-32(33)71-38)22-23-40-41(74-35-17-9-8-16-34(35)73-40)75-25-24-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h2-23H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 1069 (12) [M+H]+, 217 (100), 176 (41), 154 (87), 137 (46), 136 (82), 107 (31), 89 (43).HRMS–FAB (m/z): [M + H]+ calcd for C49H30O1N8F17 1069.2266; found 1069.2264.
DOI: 10.14272/ozfodnqxicacnc-upxlxjchsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C49H29F17N8O/c1-26-27(68-29-11-3-2-10-28(29)67-26)18-19-36-37(70-31-13-5-4-12-30(31)69-36)20-21-38-39(72-33-15-7-6-14-32(33)71-38)22-23-40-41(74-35-17-9-8-16-34(35)73-40)75-25-24-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h2-23H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1626, 1609, 1574, 1553, 1524, 1483, 1421, 1405, 1388, 1366, 1329, 1300, 1237, 1197, 1146, 1130, 1082, 1043, 1031, 1007, 973, 969, 958, 950, 921, 905, 891, 858, 829, 806, 788, 756, 722, 705, 657, 623, 609, 557, 550, 541, 530, 513, 493, 482, 472, 442, 432, 419, 409, 398, 382 cm–1.
DOI: 10.14272/ozfodnqxicacnc-upxlxjchsa-n.1
title: 2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy)-3-((E)-2-(3-((E)-2-(3-((E)-2-(3-methylquinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline
title: InChI=1S/C49H29F17N8O/c1-26-27(68-29-11-3-2-10-28(29)67-26)18-19-36-37(70-31-13-5-4-12-30(31)69-36)20-21-38-39(72-33-15-7-6-14-32(33)71-38)22-23-40-41(74-35-17-9-8-16-34(35)73-40)75-25-24-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h2-23H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: This dataset contains experimental data from a sample (InChI=1S/C49H29F17N8O/c1-26-27(68-29-11-3-2-10-28(29)67-26)18-19-36-37(70-31-13-5-4-12-30(31)69-36)20-21-38-39(72-33-15-7-6-14-32(33)71-38)22-23-40-41(74-35-17-9-8-16-34(35)73-40)75-25-24-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h2-23H,24-25H2,1H3/b19-18+,21-20+,23-22+). The datasets from the following experiments are available: mass spectrometry (MS) infrared absorption spectroscopy (IR) mass spectrometry (MS) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/ozfodnqxicacnc-upxlxjchsa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C49H29F17N8O/c1-26-27(68-29-11-3-2-10-28(29)67-26)18-19-36-37(70-31-13-5-4-12-30(31)69-36)20-21-38-39(72-33-15-7-6-14-32(33)71-38)22-23-40-41(74-35-17-9-8-16-34(35)73-40)75-25-24-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h2-23H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: dataset for mass spectrometry (MS) MS (MALDI-TOF, DCTB), m/z (%): 1320 (30), 1319 (38), 1070 (55) [M+2H]+, 1069 (100) [M+H]+, 752 (36), 751 (67).HRMS–MALDI-TOF (m/z): [M + H]+ calcd for C49H30O1N8F17 1069.2266; found 1069.2095.
DOI: 10.14272/ozfodnqxicacnc-upxlxjchsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C49H29F17N8O/c1-26-27(68-29-11-3-2-10-28(29)67-26)18-19-36-37(70-31-13-5-4-12-30(31)69-36)20-21-38-39(72-33-15-7-6-14-32(33)71-38)22-23-40-41(74-35-17-9-8-16-34(35)73-40)75-25-24-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h2-23H,24-25H2,1H3/b19-18+,21-20+,23-22+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 386, 324, 284, 242 nm.
DOI: 10.14272/pueckubstsemfv-jzcoktkisa-n.1
title: tetramethyl 4,4',4'',4'''-(((1E,1'E)-1,4-phenylenebis(ethene-2,1-diyl))bis(3-((E)-2-(3-((E)-2-(3-(octyloxy)quinoxalin-2-yl)vinyl)-6,7-diphenylquinoxalin-2-yl)vinyl)quinoxaline-2,6,7-triyl))tetrabenzoate
title: InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+

description: This dataset contains experimental data from a sample (InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) correlation spectroscopy (COSY) infrared absorption spectroscopy (IR) mass spectrometry (MS) ultraviolet-visible spectrophotometry (UV-VIS) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/pueckubstsemfv-jzcoktkisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+

description: dataset for mass spectrometry (MS) MS (MALDI-TOF, DCTB), m/z (%): 2101 (2) [M+2H]+, 2100 (1) [M+H]+, 1616 (16), 1615 (25), 1614 (21), 1567 (20), 1566 (18), 1367 (26), 1366 (59), 1365 (100), 1364 (92), 1363 (61) HRMS–MALDI-TOF (m/z): [M + H]+ calcd for C138H135O10N12 2099.8780; found 2099.8755.
DOI: 10.14272/pueckubstsemfv-jzcoktkisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm) δ = 0.76 (s, 6H, CH3), 0.88–1.53 (m, 20H, CH2), 1.68–2.10 (m, 4H, CH2), 3.88 (s, 12H, COOCH3), 4.36–4.60 (m, 4H, OCH2), 6.67–8.93 (m, 68H, HAr). Impurity: 0.75 and 1.25 ppm (grease), 9.15 and 10.3 ppm (starting product).CDCl3 signal overlapped by signal between 6.67 an d 8.93 ppm.
DOI: 10.14272/pueckubstsemfv-jzcoktkisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 14.2 (2C, CH3), 22.7 (2C, CH2), 26.2 (2C, CH2), 28.9 (2C, CH2), 29.4 (4C, CH2), 31.9 (2C, CH2), 52.2 (4C, OOCH3), 67.0 (2C, OCH2), 166.7 (4C, Cq, COO), signal between 126.8 and 131.0 (68C, CH), signal between 136.8 and 156.3 (46C, Cq) are not clearly identifiable/assignable.
DOI: 10.14272/pueckubstsemfv-jzcoktkisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3058, 2948, 2922, 2850, 1721, 1606, 1570, 1553, 1516, 1492, 1463, 1434, 1415, 1400, 1367, 1310, 1272, 1224, 1179, 1162, 1139, 1102, 1033, 1016, 1001, 965, 892, 857, 823, 758, 731, 710, 698, 632, 622, 605, 586, 562, 554, 511, 496, 479, 466, 455, 446, 428, 405, 395, 382 cm–1.
DOI: 10.14272/pueckubstsemfv-jzcoktkisa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 407 (4.90), 335 (4.98), 267 (5.06) nm.