cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/otsokoblydzrbg-uhfffaoysa-n.1
title: C32H12N20Zn
title: InChI=1S/C32H12N20.Zn/c33-49-45-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(46-50-34)2-6-18(22)27(38-30)43-32-24-12-16(48-52-36)4-8-20(24)28(40-32)44-31-23-11-15(47-51-35)3-7-19(23)26(39-31)42-29;/h1-12H;/q-2;+2

description: This dataset contains experimental data from a sample (InChI=1S/C32H12N20.Zn/c33-49-45-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(46-50-34)2-6-18(22)27(38-30)43-32-24-12-16(48-52-36)4-8-20(24)28(40-32)44-31-23-11-15(47-51-35)3-7-19(23)26(39-31)42-29;/h1-12H;/q-2;+2). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) mass spectrometry (MS)
DOI: 10.14272/otsokoblydzrbg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C32H12N20.Zn/c33-49-45-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(46-50-34)2-6-18(22)27(38-30)43-32-24-12-16(48-52-36)4-8-20(24)28(40-32)44-31-23-11-15(47-51-35)3-7-19(23)26(39-31)42-29;/h1-12H;/q-2;+2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, THF-d8 [1.73 ppm], ppm) δ = 9.00–8.71 (m, 4H, Car.H), 8.51–8.26 (m, 4H, Car.H), 7.77–7.53 (m, 4H, Car.H).Due to insolubility, mainly solvent signals and H grease are detectable: 3.58 ppm and 1.73 ppm (THF), 7.89 ppm, 2.88 ppm and 2.76 ppm (N,N-Dimethylformamide), 5.51 ppm (Dichloromethane), 2.04 ppm (Acetone), 1.29 ppm (H grease).
DOI: 10.14272/otsokoblydzrbg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C32H12N20.Zn/c33-49-45-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(46-50-34)2-6-18(22)27(38-30)43-32-24-12-16(48-52-36)4-8-20(24)28(40-32)44-31-23-11-15(47-51-35)3-7-19(23)26(39-31)42-29;/h1-12H;/q-2;+2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2100 (vs), 1649 (m), 1605 (vs), 1535 (m), 1508 (m), 1483 (vs), 1393 (vs), 1335 (vs), 1288 (vs), 1256 (vs), 1186 (s), 1140 (vs), 1086 (vs), 1040 (vs), 964 (m), 926 (s), 866 (s), 820 (s), 773 (s), 743 (vs), 702 (s), 691 (s), 671 (vs), 665 (vs), 648 (vs), 640 (vs), 617 (s), 598 (s), 586 (s), 575 (s), 569 (s), 559 (s), 517 (vs), 501 (vs) cm–1.
DOI: 10.14272/otsokoblydzrbg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C32H12N20.Zn/c33-49-45-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(46-50-34)2-6-18(22)27(38-30)43-32-24-12-16(48-52-36)4-8-20(24)28(40-32)44-31-23-11-15(47-51-35)3-7-19(23)26(39-31)42-29;/h1-12H;/q-2;+2

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 1490/1489/1488/1487/1486/1485/1484/1483/1482/1481 (2/4/6/8/13/19/14/17/9/14) [2 M + n H]+, 742 (100), 741 (2) [M + H]+. HRMS (ESI, 2 [M]+ + H, C64H25N40Zn2): calcd 1481.1763, found 1481.1707.HRMS (ESI, [M]+ + H, C32H13N20Zn) calcd 741.0918, found 741.0893.
DOI: 10.14272/oyoiziprnoibcb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C36H39N9/c1-22(2)34(40-43-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35(23(3)4)41-44-38)21-33(20-31)27-11-17-30(18-12-27)36(24(5)6)42-45-39/h7-24,34-36H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, Chloroform-d [77.0 ppm], ppm) δ = 141.8 (3C, Cq), 140.7 (3C, Cq), 138.4 (3C, Cq), 128.0 (6C, Car.H), 127.5 (6C, Car.H), 125.2 (3C, Car.H), 72.9 (3C, CHN3), 34.1 (3C, CH(CH3)2), 19.5 (3C, CH3), 19.2 (3C, CH3). Impurities: This spectrum contains around 5% impurities at 129.2 ppm, 12.9 ppm, around 124.8 ppm and 27.1 ppm due to an unknown impurity and at 53.50 ppm due to dichloromethane.
DOI: 10.14272/oyoiziprnoibcb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C36H39N9/c1-22(2)34(40-43-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35(23(3)4)41-44-38)21-33(20-31)27-11-17-30(18-12-27)36(24(5)6)42-45-39/h7-24,34-36H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2962 (w), 2928 (w), 2910 (w), 2898 (w), 2871 (w), 2091 (vs), 1594 (w), 1568 (vw), 1510 (w), 1468 (w), 1445 (w), 1385 (w), 1367 (w), 1340 (w), 1293 (w), 1244 (s), 1204 (w), 1171 (w), 1135 (vw), 1115 (w), 1094 (w), 1054 (vw), 1018 (w), 962 (w), 946 (w), 929 (w), 912 (w), 890 (w), 864 (w), 822 (s), 790 (m), 738 (w), 705 (w), 662 (w), 640 (vw), 613 (w), 579 (w), 551 (w), 475 (vw) cm–1.
DOI: 10.14272/oyoiziprnoibcb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C36H39N9/c1-22(2)34(40-43-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35(23(3)4)41-44-38)21-33(20-31)27-11-17-30(18-12-27)36(24(5)6)42-45-39/h7-24,34-36H,1-6H3

description: dataset for mass spectrometry (MS) FAB (3-NBA, m/z): 598 [M+ + H], 570 [M+ – N2 + H], 556 [M+ – N3 + H], 555 [M+ – N3], 554 [M+ – N2 – CH3], 526 [M+ – N3 – 2 CH3 + H], 512 [M+ – 2 N2 – 2 CH3 + H], 483. HRMS–FAB (m/z): [M + H]+ calcd for C36H40N9, 598.3407; found, 598.3408.
DOI: 10.14272/oyoiziprnoibcb-uhfffaoysa-n.1
title: 4,4''-bis(1-azido-2-methylpropyl)-5'-(4-(1-azido-2-methylpropyl)phenyl)-1,1':3',1''-terphenyl
title: InChI=1S/C36H39N9/c1-22(2)34(40-43-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35(23(3)4)41-44-38)21-33(20-31)27-11-17-30(18-12-27)36(24(5)6)42-45-39/h7-24,34-36H,1-6H3

description: This dataset contains experimental data from a sample (InChI=1S/C36H39N9/c1-22(2)34(40-43-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35(23(3)4)41-44-38)21-33(20-31)27-11-17-30(18-12-27)36(24(5)6)42-45-39/h7-24,34-36H,1-6H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/oyoiziprnoibcb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C36H39N9/c1-22(2)34(40-43-37)28-13-7-25(8-14-28)31-19-32(26-9-15-29(16-10-26)35(23(3)4)41-44-38)21-33(20-31)27-11-17-30(18-12-27)36(24(5)6)42-45-39/h7-24,34-36H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (499 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.82 (s, 3H, Car.H), 7.73–7.71 (m, 6H, Car.H), 7.40–7.39 (m, 6H, Car.H), 4.24 (d, J = 8.0 Hz, 3H, CHN3), 2.11–2.02 (m, 3H, CH(CH3)2), 1.08 (d, J = 6.7 Hz, 9H, CH3), 0.87 (d, J = 6.7 Hz, 9H, CH3). Impurities: This spectrum contains around 5% impurities at 6.35 ppm, 1.95 ppm, 1.55 ppm and 1.27 ppm due to an unknown impurity and at 5.30 ppm due to dichloromethane.
DOI: 10.14272/xbmpwlbnobswsa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H28N18/c45-57-51-37-17-5-31(6-18-37)43(32-7-19-38(20-8-32)52-58-46,33-9-21-39(22-10-33)53-59-47)29-1-2-30(4-3-29)44(34-11-23-40(24-12-34)54-60-48,35-13-25-41(26-14-35)55-61-49)36-15-27-42(28-16-36)56-62-50/h1-28H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Dichloromethane-d2 [5.32 ppm], ppm) δ = 7.17–7.13 (m, 12H, Car.H), 7.05 (s, 4H, Car.H), 6.96–6.92 (m, 12H, Car.H).Please note that the sample is highly insoluble.
DOI: 10.14272/xbmpwlbnobswsa-uhfffaoysa-n.1
title: 1,4-bis(tris(4-azidophenyl)methyl)benzene
title: InChI=1S/C44H28N18/c45-57-51-37-17-5-31(6-18-37)43(32-7-19-38(20-8-32)52-58-46,33-9-21-39(22-10-33)53-59-47)29-1-2-30(4-3-29)44(34-11-23-40(24-12-34)54-60-48,35-13-25-41(26-14-35)55-61-49)36-15-27-42(28-16-36)56-62-50/h1-28H

description: This dataset contains experimental data from a sample (InChI=1S/C44H28N18/c45-57-51-37-17-5-31(6-18-37)43(32-7-19-38(20-8-32)52-58-46,33-9-21-39(22-10-33)53-59-47)29-1-2-30(4-3-29)44(34-11-23-40(24-12-34)54-60-48,35-13-25-41(26-14-35)55-61-49)36-15-27-42(28-16-36)56-62-50/h1-28H). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/xbmpwlbnobswsa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C44H28N18/c45-57-51-37-17-5-31(6-18-37)43(32-7-19-38(20-8-32)52-58-46,33-9-21-39(22-10-33)53-59-47)29-1-2-30(4-3-29)44(34-11-23-40(24-12-34)54-60-48,35-13-25-41(26-14-35)55-61-49)36-15-27-42(28-16-36)56-62-50/h1-28H

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 781 (6) [M – N2 + H]+, 766 (20) [M – 3 N]+, 765 (39) [M – HN3]+, 684 (12) [M – 3 N3 + 2 H]+, 683 (29) [M – 3 N3 + H]+, 682 (42) [M – 3 N3]+, 681 (93) [M – 2 N3 – HN3]+, 597 (19), 565 (18), 564 (48), 546 (34), 545 (100), 531 (14), 519 (12).Due to the size of the molecule and its insolubility, only fragments of the mass could be found.
DOI: 10.14272/xbmpwlbnobswsa-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C44H28N18/c45-57-51-37-17-5-31(6-18-37)43(32-7-19-38(20-8-32)52-58-46,33-9-21-39(22-10-33)53-59-47)29-1-2-30(4-3-29)44(34-11-23-40(24-12-34)54-60-48,35-13-25-41(26-14-35)55-61-49)36-15-27-42(28-16-36)56-62-50/h1-28H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2410 (vw), 2122 (vs), 2084 (vs), 2027 (w), 1965 (w), 1948 (w), 1599 (m), 1574 (w), 1500 (vs), 1411 (w), 1285 (vs), 1275 (vs), 1193 (m), 1156 (w), 1128 (m), 1120 (m), 1099 (w), 1069 (w), 1047 (w), 1016 (m), 970 (w), 962 (w), 949 (w), 925 (w), 909 (w), 849 (w), 830 (s), 805 (vs), 738 (w), 728 (w), 705 (w), 696 (w), 673 (w), 647 (w), 636 (w), 581 (m), 540 (vs), 501 (w), 490 (w), 479 (w), 467 (w), 453 (w), 446 (w), 433 (w), 424 (w), 415 (w), 404 (w), 394 (w), 378 (w) cm–1.
DOI: 10.14272/xbmpwlbnobswsa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H28N18/c45-57-51-37-17-5-31(6-18-37)43(32-7-19-38(20-8-32)52-58-46,33-9-21-39(22-10-33)53-59-47)29-1-2-30(4-3-29)44(34-11-23-40(24-12-34)54-60-48,35-13-25-41(26-14-35)55-61-49)36-15-27-42(28-16-36)56-62-50/h1-28H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, THF-d8 [67.6 ppm], ppm) δ = 145.5 (2C, Cq), 144.3 (6C, Cq), 139.3 (6C, Cq), 133.3 (12C, Car.H), 131.2 (4C, Car.H), 119.3 (12C, Car.H), 64.5 (2C, Cq).Please note that the sample is highly insoluble.
DOI: 10.14272/clfgrqyawiwcew-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,4-bis[tris(4-bromophenyl)methyl]benzene)
title: InChI=1S/C44H28Br6/c45-37-17-5-31(6-18-37)43(32-7-19-38(46)20-8-32,33-9-21-39(47)22-10-33)29-1-2-30(4-3-29)44(34-11-23-40(48)24-12-34,35-13-25-41(49)26-14-35)36-15-27-42(50)28-16-36/h1-28H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 144.6 (6C, Cq), 143.6 (2C, Cq), 132.5 (12C, Car.H), 130.9 (12C, Car.H), 130.2 (4C, Car.H), 120.7 (6C, Cq), 63.6 (2C, Cq).
DOI: 10.14272/clfgrqyawiwcew-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1,4-bis[tris(4-bromophenyl)methyl]benzene)
title: InChI=1S/C44H28Br6/c45-37-17-5-31(6-18-37)43(32-7-19-38(46)20-8-32,33-9-21-39(47)22-10-33)29-1-2-30(4-3-29)44(34-11-23-40(48)24-12-34,35-13-25-41(49)26-14-35)36-15-27-42(50)28-16-36/h1-28H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1711 (vw), 1565 (vw), 1499 (w), 1483 (m), 1392 (w), 1305 (vw), 1232 (vw), 1191 (vw), 1112 (vw), 1077 (m), 1007 (vs), 905 (vw), 830 (w), 807 (vs), 686 (vw), 630 (vw), 565 (w), 533 (w), 514 (s), 424 (vw), 411 (vw), 391 (vw) cm–1.
DOI: 10.14272/clfgrqyawiwcew-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,4-bis[tris(4-bromophenyl)methyl]benzene)
title: InChI=1S/C44H28Br6/c45-37-17-5-31(6-18-37)43(32-7-19-38(46)20-8-32,33-9-21-39(47)22-10-33)29-1-2-30(4-3-29)44(34-11-23-40(48)24-12-34,35-13-25-41(49)26-14-35)36-15-27-42(50)28-16-36/h1-28H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.42–7.38 (m, 12H, Car.H), 7.03–6.98 (m, 16H, Car.H).
DOI: 10.14272/clfgrqyawiwcew-uhfffaoysa-n.1
title: 1,4-bis[tris(4-bromophenyl)methyl]benzene
title: InChI=1S/C44H28Br6/c45-37-17-5-31(6-18-37)43(32-7-19-38(46)20-8-32,33-9-21-39(47)22-10-33)29-1-2-30(4-3-29)44(34-11-23-40(48)24-12-34,35-13-25-41(49)26-14-35)36-15-27-42(50)28-16-36/h1-28H

description: This dataset contains experimental data from a sample (1,4-bis[tris(4-bromophenyl)methyl]benzene, InChI=1S/C44H28Br6/c45-37-17-5-31(6-18-37)43(32-7-19-38(46)20-8-32,33-9-21-39(47)22-10-33)29-1-2-30(4-3-29)44(34-11-23-40(48)24-12-34,35-13-25-41(49)26-14-35)36-15-27-42(50)28-16-36/h1-28H). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR)
DOI: 10.14272/rnryslxinhxktk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H27N9/c1-19(34-37-31)22-4-10-25(11-5-22)28-16-29(26-12-6-23(7-13-26)20(2)35-38-32)18-30(17-28)27-14-8-24(9-15-27)21(3)36-39-33/h4-21H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3029 (vw), 2973 (w), 2927 (w), 2870 (w), 2853 (w), 2094 (vs), 1918 (w), 1796 (w), 1737 (vw), 1594 (w), 1568 (w), 1510 (m), 1443 (w), 1395 (w), 1375 (w), 1339 (w), 1296 (w), 1268 (m), 1235 (s), 1221 (s), 1203 (s), 1123 (w), 1092 (w), 1051 (m), 1017 (m), 989 (m), 953 (w), 890 (w), 824 (vs), 789 (w), 755 (m), 698 (m), 635 (m), 615 (w), 595 (w), 579 (w), 550 (s), 501 (w), 484 (w) cm–1.
DOI: 10.14272/rnryslxinhxktk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H27N9/c1-19(34-37-31)22-4-10-25(11-5-22)28-16-29(26-12-6-23(7-13-26)20(2)35-38-32)18-30(17-28)27-14-8-24(9-15-27)21(3)36-39-33/h4-21H,1-3H3

description: dataset for mass spectrometry (MS) FAB (3-NBA, m/z): 514 [M+ + H], 513 [M+], 486 [M+ – N2 + H], 472 [M+ – N3 + H], 471 [M+ – N3], 443 [M+ – N3 – N2], 429 [M+ – 2 N3], 415 [M+ – N3 – 2 N2], 401 [M+ – 2 N3 – N2].HRMS–FAB (m/z): [M + H]+ calcd for , 513.2389; found, 513.2388.
DOI: 10.14272/rnryslxinhxktk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H27N9/c1-19(34-37-31)22-4-10-25(11-5-22)28-16-29(26-12-6-23(7-13-26)20(2)35-38-32)18-30(17-28)27-14-8-24(9-15-27)21(3)36-39-33/h4-21H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 141.8 (3C, Cq), 140.8 (3C, Cq), 140.3 (3C, Cq), 127.7 (6C, Car.H), 126.9 (6C, Car.H), 125.2 (3C, Car.H), 60.8 (3C, CHN3), 21.6 (3C, CH3).
DOI: 10.14272/rnryslxinhxktk-uhfffaoysa-n.1
title: 4,4''-bis(1-azidoethyl)-5'-(4-(1-azidoethyl)phenyl)-1,1':3',1''-terphenyl
title: InChI=1S/C30H27N9/c1-19(34-37-31)22-4-10-25(11-5-22)28-16-29(26-12-6-23(7-13-26)20(2)35-38-32)18-30(17-28)27-14-8-24(9-15-27)21(3)36-39-33/h4-21H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H27N9/c1-19(34-37-31)22-4-10-25(11-5-22)28-16-29(26-12-6-23(7-13-26)20(2)35-38-32)18-30(17-28)27-14-8-24(9-15-27)21(3)36-39-33/h4-21H,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rnryslxinhxktk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H27N9/c1-19(34-37-31)22-4-10-25(11-5-22)28-16-29(26-12-6-23(7-13-26)20(2)35-38-32)18-30(17-28)27-14-8-24(9-15-27)21(3)36-39-33/h4-21H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.79 (s, 3H, Car.H), 7.74–7.70 (m, 6H, Car.H), 7.48–7.44 (m, 6H, Car.H), 4.71 (q, J = 6.8 Hz, 3H, CHN3), 1.61 (d, J = 6.8 Hz, 9H, CH3).
DOI: 10.14272/cxyqpkvuxlyfrp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1,3,5-tris(4-azidophenyl)benzene)
title: InChI=1S/C24H15N9/c25-31-28-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)29-32-26)15-21(14-19)18-5-11-24(12-6-18)30-33-27/h1-15H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3060 (w), 3036 (m), 2570 (w), 2404 (w), 2325 (w), 2261 (w), 2108 (vs), 2094 (vs), 2068 (vs), 1982 (m), 1956 (m), 1883 (m), 1793 (w), 1769 (w), 1596 (s), 1574 (m), 1503 (vs), 1442 (s), 1395 (s), 1370 (m), 1292 (vs), 1272 (vs), 1187 (vs), 1166 (vs), 1130 (s), 1111 (vs), 1086 (s), 1014 (s), 878 (m), 847 (m), 812 (vs), 805 (vs), 786 (vs), 747 (s), 698 (s), 663 (vs), 640 (s), 594 (vs), 565 (m), 538 (s), 530 (vs), 509 (vs), 496 (vs), 473 (s), 416 (m), 391 (s) cm–1.
DOI: 10.14272/cxyqpkvuxlyfrp-uhfffaoysa-n.1
title: C24H15N9
title: InChI=1S/C24H15N9/c25-31-28-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)29-32-26)15-21(14-19)18-5-11-24(12-6-18)30-33-27/h1-15H

description: This dataset contains experimental data from a sample (1,3,5-tris(4-azidophenyl)benzene, InChI=1S/C24H15N9/c25-31-28-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)29-32-26)15-21(14-19)18-5-11-24(12-6-18)30-33-27/h1-15H). The datasets from the following experiments are available: mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cxyqpkvuxlyfrp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,3,5-tris(4-azidophenyl)benzene)
title: InChI=1S/C24H15N9/c25-31-28-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)29-32-26)15-21(14-19)18-5-11-24(12-6-18)30-33-27/h1-15H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 141.6 (3C, Cq), 139.6 (3C, Cq), 137.6 (3C, Cq), 128.6 (6C, Car.H), 124.6 (3C, Car.H), 119.5 (6C, Car.H).
DOI: 10.14272/cxyqpkvuxlyfrp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1,3,5-tris(4-azidophenyl)benzene)
title: InChI=1S/C24H15N9/c25-31-28-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)29-32-26)15-21(14-19)18-5-11-24(12-6-18)30-33-27/h1-15H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 170 °C), m/z (%): 430 (11) [M + H]+, 429 (44) [M]+, 402 (26) [M – N2 + H]+, 401 (76) [M – N2]+, 388 (31) [M – N3 + H]+, 373 (37) [M – 2 N2]+, 360 (50) [M – N3 – N2 + H]+, 345 (100) [M – 2 N3]+, 332 (82) [M – N3 – 2 N2 + H]+, 317 (15) [M – 2 N3 – N2]+, 303 (13) [M – 3 N3]+, 291 (15) [C23H15]+, 278 (20) [C22H14]+, 265 (12) [C21H13]+, 252 (16) [C20H12]+, 239 (11) [C19H11]+, 227 (27) [C18H11]+. HRMS–EI (m/z): [M]+ calcd for C24H15N9 429.1445; found 429.1443.
DOI: 10.14272/cxyqpkvuxlyfrp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,3,5-tris(4-azidophenyl)benzene)
title: InChI=1S/C24H15N9/c25-31-28-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)29-32-26)15-21(14-19)18-5-11-24(12-6-18)30-33-27/h1-15H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.70 (s, 3H, Car.H), 7.69–7.66 (m, 6H, Car.H), 7.17–7.14 (m, 6H, Car.H).
DOI: 10.14272/gjuzuvzhqfffsm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H12N12/c22-31-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)29-32-23)27-21(26-19)15-5-11-18(12-6-15)30-33-24/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.76–8.74 (m, 6H, Car.H), 7.23–7.20 (m, 6H, Car.H). Impurities: Due to the poor solubility of the compound, some unknown impurities can be seen between 0.08 ppm and 1.26 ppm.
DOI: 10.14272/gjuzuvzhqfffsm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H12N12/c22-31-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)29-32-23)27-21(26-19)15-5-11-18(12-6-15)30-33-24/h1-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 170.6 (3C, Cq), 144.4 (3C, Cq), 132.8 (3C, Cq), 130.6 (6C, CarH), 119.2 (6C, CarH).
DOI: 10.14272/gjuzuvzhqfffsm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H12N12/c22-31-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)29-32-23)27-21(26-19)15-5-11-18(12-6-15)30-33-24/h1-12H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2398 (vw), 2249 (vw), 2111 (vs), 2070 (s), 1924 (w), 1676 (vw), 1602 (m), 1584 (s), 1517 (vs), 1503 (vs), 1417 (s), 1368 (vs), 1278 (vs), 1176 (vs), 1149 (m), 1125 (s), 1109 (s), 1013 (w), 857 (m), 820 (w), 806 (vs), 795 (s), 676 (w), 633 (w), 601 (vw), 533 (vs), 510 (s), 441 (w), 408 (vw) cm–1.
DOI: 10.14272/gjuzuvzhqfffsm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H12N12/c22-31-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)29-32-23)27-21(26-19)15-5-11-18(12-6-15)30-33-24/h1-12H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 200 °C), m/z (%): 432 (22) [M]+, 405 (25) [M – N2 + H]+, 404 (100) [M – N2]+, 376 (18) [M – 2 N2]+, 348 (71) [M – 2 N3]+, 320 (14) [M – 2 N3 – N2]+, 231 (14) [C15H9N3]+. HRMS–EI (m/z): [M]+ calcd for C21H12N12 432.1308; found 432.1309.
DOI: 10.14272/gjuzuvzhqfffsm-uhfffaoysa-n.1
title: C21H12N12
title: InChI=1S/C21H12N12/c22-31-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)29-32-23)27-21(26-19)15-5-11-18(12-6-15)30-33-24/h1-12H

description: This dataset contains experimental data from a sample (InChI=1S/C21H12N12/c22-31-28-16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)29-32-23)27-21(26-19)15-5-11-18(12-6-15)30-33-24/h1-12H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vpmmzbdcbzvpfj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-azidobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H3N5/c9-4-6-1-2-8(12-13-11)3-7(6)5-10/h1-3H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV), m/z (%): 169 (18) [M]+, 141 (100) [M]+ – N2, 119 (16) [M]+ – 2 CN + 2H.HRMS–EI (m/z): [M]+ calcd for C8H3N5,, 169.0383; found 169.0382.
DOI: 10.14272/vpmmzbdcbzvpfj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-azidobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H3N5/c9-4-6-1-2-8(12-13-11)3-7(6)5-10/h1-3H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, Chloroform-d [77.0 ppm], ppm) δ = 145.9 (1C, Cq), 135.1 (1C, Car.H), 123.8 (1C, Car.H), 123.3 (1C, Car.H), 117.8 (1C, Cq), 115.0 (1C, Cq), 114.5 (1C, Cq), 111.4 (1C, Cq).
DOI: 10.14272/vpmmzbdcbzvpfj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-azidobenzene-1,2-dicarbonitrile)
title: InChI=1S/C8H3N5/c9-4-6-1-2-8(12-13-11)3-7(6)5-10/h1-3H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.80 (dd, J = 0.3 Hz, J = 8.5 Hz, 1H, Car.H), 7.41 (dd, J = 0.3 Hz, J = 2.3 Hz, 1H, Car.H), 7.36 (dd, J = 2.3 Hz, J = 8.5 Hz, 1H, Car.H).
DOI: 10.14272/vpmmzbdcbzvpfj-uhfffaoysa-n.1
title: 4-azidobenzene-1,2-dicarbonitrile
title: InChI=1S/C8H3N5/c9-4-6-1-2-8(12-13-11)3-7(6)5-10/h1-3H

description: This dataset contains experimental data from a sample (4-azidobenzene-1,2-dicarbonitrile, InChI=1S/C8H3N5/c9-4-6-1-2-8(12-13-11)3-7(6)5-10/h1-3H). 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) infrared absorption spectroscopy (IR)