cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 14.2 (CH3), 22.7 (CH2), 23.1 (CH3), 26.3 (CH2), 28.9 (CH2), 29.4 (CH2), 29.4 (CH2), 31.9 (CH2), 67.2 (CH2), 115.4 (d, 2JC, J = 21.5 Hz, 4C, CH), 126.9 (2C, CH), 127.5 (2C, CH), 128.2 (4C, CH), 129.1 (CH), 129.5 (CH), 130.0 (4C, CH), 130.2 (CH), 130.4 (CH), 130.5–130.7 (m, 2C, CH), 130.7 (CH), 131.2 (CH), 131.3 (CH), 131.4 (CH), 131.6 (d, 3JC, J = 8.1 Hz, 4C, CH), 136.3 (d, 4JC, J = 3.5 Hz, Cq), 136.3 (d, 4JC, J = 3.5 Hz, Cq), 139.1 (Cq), 140.4 (Cq), 140.4 (2C, Cq), 140.7 (Cq), 141.0 (Cq), 141.4 (Cq), 141.7 (Cq), 141.8 (Cq), 142.3 (Cq),143.3 (Cq), 144.1 (Cq), 144.1 (Cq), 148.8 (Cq), 149.4 (Cq), 149.7 (Cq), 153.9 (Cq), 156.4 (Cq), 162.3 (d, 1JC, J = 247.8 Hz, Cq), 162.4 (d, 1JC, J = 247.8 Hz, Cq). Impurities: 22.6, 26.1, 27.0 and 127.9 ppm
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 923 (21) [M+3H]+, 922 (68) [M+2H]+, 921 (100) [M+H]+, 765 (13). HRMS–ESI (m/z): [M + H]+ calcd for C61H50F2N6O 921.4014; found 921.4079.
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3058, 2951, 2921, 2851, 1602, 1572, 1553, 1510, 1493, 1465, 1439, 1415, 1400, 1380, 1366, 1324, 1300, 1259, 1222, 1156, 1136, 1095, 1074, 1043, 1031, 1014, 970, 890, 834, 816, 758, 698, 663, 646, 633, 622, 605, 578, 562, 548, 526, 516, 486, 452, 438, 419, 399, 384 cm–1.
DOI: 10.14272/dqzgbdjekindht-zdxbjjiesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 14.2 (CH3), 22.7 (CH2), 26.3 (CH2), 28.9 (CH2), 29.3 (CH2), 29.4 (CH2), 31.9 (CH2), 67.2 (OCH2), 127.0 (CH), 127.0 (CH), 127.4 ( 2C, CH), 128.2 (4C, CH), 129.0 (CH), 129.7 (CH), 130.0 (2C, CH), 130.0 (2C, CH), 130.1 (CH), 130.1 (CH), 130.5 (CH), 130.8 (2C, CH), 131.0 (CH), 131.0 (CH), 131.3 (CH), 132.5 (CH), 133.5 (CH), 138.9 (Cq), 140.4 (Cq), 140.5 (Cq), 140.7 (Cq), 141.6 (2C, Cq), 141.7 (Cq), 143.3 (Cq), 143.5 (Cq), 144.0 (Cq), 144.1 (Cq), 144.5 (Cq), 148.7 (Cq), 149.0 (Cq), 149.2 (Cq), 156.4 (Cq), 193.9 (CHO).
DOI: 10.14272/dqzgbdjekindht-zdxbjjiesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3055, 2921, 2851, 1713, 1608, 1571, 1551, 1524, 1492, 1465, 1438, 1415, 1357, 1319, 1299, 1222, 1198, 1149, 1136, 1118, 1072, 1033, 1014, 975, 892, 857, 815, 758, 734, 698, 613, 605, 554, 543, 526, 509, 482, 439, 404, 385 cm–1.
DOI: 10.14272/dqzgbdjekindht-zdxbjjiesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dqzgbdjekindht-zdxbjjiesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dqzgbdjekindht-zdxbjjiesa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 749 (11) [M+3H]+, 748 (52) [M+2H]+, 747 (100) [M+H]+, 288 (18), 102 (24). HRMS–ESI (m/z): [M + H]+ calcd for C49H43N6O2 747.3369; found 747.3436.
DOI: 10.14272/dqzgbdjekindht-zdxbjjiesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 0.77–0.84 (m, 3H, CH3), 1.15–1.37 (m, 8H), 1.51 (p, J = 7.4 Hz, 2H, CH2), 1.96 (p, J = 7.0 Hz, 2H, CH2), 4.61 (t, J = 6.8 Hz, 2H, OCH2), 7.27–7.40 (m, 10H, HPhenyl), 7.53–7.62 (m, 1H, HQuinoxaline), 7.62–7.70 (m, 1H, HQuinoxaline), 7.80–7.91 (m, 2H, HQuinoxaline), 7.94–8.02 (m, 1H, HQuinoxaline), 8.07–8.13 (m, 1H, HQuinoxaline), 8.20 (s, 1H, HQuinoxaline), 8.22–8.32 (m, 3H, HQuinoxaline), 8.55 (d, J = 15.4 Hz, 1H, HAlkene), 8.84 (d, J = 15.3 Hz, 1H, HAlkene), 8.92 (d, J = 14.9 Hz, 1H, HAlkene), 9.26 (d, J = 14.9 Hz, 1H, HAlkene), 10.43 (s, 1H, CHO). Impurities: 0.88 and 1.25 ppm (n-hexane), 3.48 ppm (methanol) and 7.20 ppm.
DOI: 10.14272/dqzgbdjekindht-zdxbjjiesa-n.1
title: 3-((E)-2-(3-((E)-2-(3-(octyloxy)quinoxalin-2-yl)vinyl)-6,7-diphenylquinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+

description: This dataset contains experimental data from a sample (InChI=1S/C49H42N6O2/c1-2-3-4-5-6-17-30-57-49-45(51-40-24-15-16-25-41(40)55-49)29-28-43-42(26-27-44-48(33-56)54-39-23-14-13-22-38(39)50-44)52-46-31-36(34-18-9-7-10-19-34)37(32-47(46)53-43)35-20-11-8-12-21-35/h7-16,18-29,31-33H,2-6,17,30H2,1H3/b27-26+,29-28+). 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)
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 14.2 (CH2CH3), 22.7 (CH2), 23.3 (CH3), 26.3 (CH2), 28.9 (CH2), 29.3 (CH2), 29.4 (CH2), 31.9 (CH2), 52.3 (2C, OCH3), 67.2 (OCH2), 126.9 (2C, CH), 127.0 (2C, CH), , 127.4 (2C, CH), 128.2 (4C, CH), 129.1 (CH), 129.2 (Cq), 129.2 (Cq), 129.6 (4C, CH), 130.0 (7C, CH), 130.2 (CH), 130.4 (CH), 130.6 (2C, CH), 130.9 (CH), 131.2 (CH), 131.3 (CH), 131.5 (CH), 139.1 (Cq), 140.4 (Cq), 140.4 (Cq), 140.7 (Cq), 141.1 (Cq), 141.1 (Cq), 141.4 (Cq), 141.4 (Cq), 141.7 (Cq), 141.8 (Cq), 143.2 (Cq), 144.0 (Cq), 144.1 (Cq), 144.8 (Cq), 144.8 (Cq), 148.7 (Cq), 149.3 (Cq), 150.0 (Cq), 154.5 (Cq), 156.3 (Cq), 166.9 (2C, CqOO).
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 1003 (26) [M+3H]+, 1002 (71) [M+2H]+, 1001 (100) [M+H]+, 702 (26), 701 (62), 699 (26), 565 (24), 564 (67), 562 (16), 311 (22), 282 (58), 102 (18). HRMS–ESI (m/z): [M + H]+ calcd for C65H57H6O5 1001.4312; found 1001.4380.
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3051, 2948, 2921, 2851, 1720, 1606, 1570, 1553, 1492, 1465, 1432, 1417, 1400, 1380, 1368, 1322, 1309, 1272, 1232, 1179, 1164, 1136, 1101, 1016, 965, 916, 891, 856, 824, 776, 761, 731, 711, 698, 632, 623, 605, 564, 517, 486, 441, 407 cm–1.
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 411 (4.66), 343 (4.70), 267 (5.00) nm.
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n.1
title: dimethyl 2-methyl-3-((E)-2-(3-((E)-2-(3-(octyloxy)quinoxalin-2-yl)vinyl)-6,7-diphenylquinoxalin-2-yl)vinyl)quinoxaline-6,7-dicarboxylate
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: This dataset contains experimental data from a sample (InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+). 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) infrared absorption spectroscopy (IR) mass spectrometry (MS) ultraviolet-visible spectrophotometry (UV-VIS) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (emission, CH2Cl2 [18 µmol/L], 21 °C), λmax = 505, 480 nm.
DOI: 10.14272/gtlcggworfmiil-wxbfsdfvsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C65H56N6O5/c1-5-6-7-8-9-18-37-76-63-58(68-54-23-16-17-24-55(54)71-63)36-35-57-56(69-61-39-49(43-19-12-10-13-20-43)50(40-62(61)70-57)44-21-14-11-15-22-44)34-33-53-42(2)66-59-38-51(45-25-29-47(30-26-45)64(72)74-3)52(41-60(59)67-53)46-27-31-48(32-28-46)65(73)75-4/h10-17,19-36,38-41H,5-9,18,37H2,1-4H3/b34-33+,36-35+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm] ppm) δ = 0.75–0.83 (m, 3H, CH2CH3), 1.11–1.36 (m, 8H, CH2), 1.44–1.55 (m, 2H, CH2), 1.96 (p, J = 7.0 Hz, 2H, CH2), 3.04 (s, 3H, CH3), 3.92 (s, 3H, COOCH3), 3.93 (s, 3H, COOCH3), 4.58 (t, J = 6.8 Hz, 2H, OCH2), 7.27–7.34 (m, 14H, HPhenyl), 7.49–7.56 (m, 1H, HQuinoxaline), 7.59–7.68 (m, 1H, HQuinoxaline), 7.76–7.84 (m, 1H, HQuinoxaline), 7.91–7.99 (m, 4H, HPhenyl), 8.00–8.04 (m, 1H, HQuinoxaline), 8.08 (s, 1H, HQuinoxaline), 8.16 (s, 1H, HQuinoxaline), 8.17 (s, 1H, HQuinoxaline), 8.23 (s, 1H, HQuinoxaline), 8.45 (d, J = 14.8 Hz, 1H, HAlkene), 8.52 (d, J = 15.3 Hz, 1H, HAlkene), 8.78 (d, J = 14.8 Hz, 1H, HAlkene), 8.80 (d, J = 15.4 Hz, 1H, HAlkene). Impurity: 4.12 and 2.04 ppm (ethyl acetate).
DOI: 10.14272/rxwywmjybwvipf-mdzdmxlpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 776 (42) [M+2H]+, 775 (100) [M+H]+, 774 (14) [M]+,, 747 (21), 746 (14), 745 (19), 313 (20), 312 (13), 311 (18), 301 (27), 300 (23), 299 (34), 284 (14), 283 (21), 271 (19). HRMS–FAB (m/z): [M+H]+ calcd for C29H17O2N4F17, 775.1002 ; found, 775.1000.
DOI: 10.14272/rxwywmjybwvipf-mdzdmxlpsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3131, 3046, 2919, 2850, 1704, 1632, 1609, 1571, 1553, 1524, 1493, 1485, 1460, 1422, 1390, 1371, 1358, 1330, 1303, 1286, 1235, 1197, 1146, 1133, 1115, 1086, 1054, 1028, 1003, 984, 956, 936, 911, 881, 863, 836, 803, 758, 735, 704, 687, 654, 645, 606 cm–1.
DOI: 10.14272/rxwywmjybwvipf-mdzdmxlpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 31.0 (t, J = 21.6 Hz), 59.0 (t, J = 4.8 Hz), 127.0, 127.6, 129.4, 129.8, 130.1, 130.6, 131.0, 131.3, 131.8, 133.4, 139.4, 140.1, 141.6, 142.9, 143.5, 144.4, 148.7, 155.3, 193.9. Missing signals (8C , CF2 and CF3) due to C-F coupling.
DOI: 10.14272/rxwywmjybwvipf-mdzdmxlpsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ =-80.71 (t, J = 10.4 Hz, CF3), -113.10 (t, J = 13.5, 4.2 Hz, CF2),-121.36 – -121.68 (m, CF2), -121.66 – -122.14 (m, 2 x CF2), -122.41 – -122.88 (m, CF2), -123.12 – -123.49 (m, CF2), -125.88 – -126.36 (m, CF2).
DOI: 10.14272/rxwywmjybwvipf-mdzdmxlpsa-n.1
title: (E)-3-(2-(3-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy)quinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+

description: This dataset contains experimental data from a sample (InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) 19F nuclear magnetic resonance spectroscopy (19F NMR) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/rxwywmjybwvipf-mdzdmxlpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.82–3.04 (m, 2H, CH2CF2), 4.96 (t, J = 6.8 Hz, 2H, CH2CH2CF2), 7.63 (ddd, J = 8.4 Hz, J = 7.0 Hz, J = 1.6 Hz, 1H, HAr), 7.69 (ddd, J = 8.3 Hz, J = 7.0 Hz, J = 1.6 Hz, 1H, HAr), 7.81–7.89 (m, 2H, HAr), 7.93 (ddd, J = 8.5 Hz, J = 6.9 Hz, J = 1.4 Hz, 1H, HAr), 8.13 (dd, J = 8.2 Hz, J = 1.5 Hz, 1H, HAr), 8.21 (ddd, J = 8.1 Hz, J = 6.4 Hz, J = 1.3 Hz, 2H, HAr), 8.57 (d, J = 15.6 Hz, 1H, HAlkene), 9.25 (d, J = 15.7 Hz, 1H, HAlkene), 10.40 (s, 1H, CHO). Impurities: solvent peak (water) at 1.51 ppm. and impurities (grease) at 1.18 ppm.
DOI: 10.14272/rxwywmjybwvipf-mdzdmxlpsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C29H15F17N4O2/c30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)11-12-52-21-19(48-16-7-3-4-8-17(16)50-21)10-9-18-20(13-51)49-15-6-2-1-5-14(15)47-18/h1-10,13H,11-12H2/b10-9+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 386 (4.47), 281 (4.43) nm.
DOI: 10.14272/hwmptxvsjypnex-wcwdxbqesa-n.1
title: dimethyl 4,4'-(2-methyl-3-(2-(3-(octyloxy)quinoxalin-2-yl)vinyl)quinoxaline-6,7-diyl)(E)-dibenzoate
title: InChI=1S/C43H42N4O5/c1-5-6-7-8-9-12-25-52-41-38(46-36-13-10-11-14-37(36)47-41)24-23-35-28(2)44-39-26-33(29-15-19-31(20-16-29)42(48)50-3)34(27-40(39)45-35)30-17-21-32(22-18-30)43(49)51-4/h10-11,13-24,26-27H,5-9,12,25H2,1-4H3/b24-23+

description: This dataset contains experimental data from a sample (InChI=1S/C43H42N4O5/c1-5-6-7-8-9-12-25-52-41-38(46-36-13-10-11-14-37(36)47-41)24-23-35-28(2)44-39-26-33(29-15-19-31(20-16-29)42(48)50-3)34(27-40(39)45-35)30-17-21-32(22-18-30)43(49)51-4/h10-11,13-24,26-27H,5-9,12,25H2,1-4H3/b24-23+). 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)
DOI: 10.14272/hwmptxvsjypnex-wcwdxbqesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C43H42N4O5/c1-5-6-7-8-9-12-25-52-41-38(46-36-13-10-11-14-37(36)47-41)24-23-35-28(2)44-39-26-33(29-15-19-31(20-16-29)42(48)50-3)34(27-40(39)45-35)30-17-21-32(22-18-30)43(49)51-4/h10-11,13-24,26-27H,5-9,12,25H2,1-4H3/b24-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hwmptxvsjypnex-wcwdxbqesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C43H42N4O5/c1-5-6-7-8-9-12-25-52-41-38(46-36-13-10-11-14-37(36)47-41)24-23-35-28(2)44-39-26-33(29-15-19-31(20-16-29)42(48)50-3)34(27-40(39)45-35)30-17-21-32(22-18-30)43(49)51-4/h10-11,13-24,26-27H,5-9,12,25H2,1-4H3/b24-23+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 14.2 (CH3), 22.8 (CH2), 23.3 (CH3), 26.4 (CH2), 29.0 (CH2), 29.4 (CH2), 29.5 (CH2), 31.9 (CH2), 52.3 (2C, COOCH2), 67.2 (CH2), 126.9 (CH), 127.0 (CH), 129.2 (CH), 129.2 (Cq), 129.2 (Cq), 129.6 (4C, CH), 130.0 (CH), 130.0 (4C, CH), 130.2 (CH), 130.5 (CH), 130.9 (CH), 131.0 (CH), 139.1 (Cq), 140.8 (Cq), 141.0 (Cq), 141.1 (Cq), 141.4 (Cq), 141.8 (Cq), 143.0 (Cq), 144.8 (Cq), 144.9 (Cq), 150.2 (Cq), 154.4 (Cq), 156.3 (Cq), 166.9 (Cq, COO), 166.9 (Cq, COO).
DOI: 10.14272/hwmptxvsjypnex-wcwdxbqesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C43H42N4O5/c1-5-6-7-8-9-12-25-52-41-38(46-36-13-10-11-14-37(36)47-41)24-23-35-28(2)44-39-26-33(29-15-19-31(20-16-29)42(48)50-3)34(27-40(39)45-35)30-17-21-32(22-18-30)43(49)51-4/h10-11,13-24,26-27H,5-9,12,25H2,1-4H3/b24-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT)