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This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C₅₄H₄₂N₆

Canonical SMILES:
Cc1nc(C)cc(c1)c1cc(nc2c1cccc2)c1cc(cc(c1)c1nc2ccccc2c(c1)c1cc(C)nc(c1)C)c1nc2ccccc2c(c1)c1cc(C)nc(c1)C

InChI:
InChI=1S/C54H42N6/c1-31-19-37(20-32(2)55-31)46-28-52(58-49-16-10-7-13-43(46)49)40-25-41(53-29-47(38-21-33(3)56-34(4)22-38)44-14-8-11-17-50(44)59-53)27-42(26-40)54-30-48(39-23-35(5)57-36(6)24-39)45-15-9-12-18-51(45)60-54/h7-30H,1-6H3

InChIKey:
DIPWHGRONXMEEO-UHFFFAOYSA-N

Exact Mass:

Crosslinks:

Published on 2021-12-21

13C nuclear magnetic resonance spectroscopy (13C NMR)

Author: Sylvia Vanderheiden-Schroen¹

1. Institute of Organic Chemistry, Karlsruhe Institute of Technology, Germany

Analysis DOI:

Analysis ID:

Content:

13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 158.3 (Cq, 6C), 156.3 (Cq, 3C), 148.7 (Cq, 3C), 147.2 (Cq, 3C), 146.8 (Cq, 3C), 140.7 (Cq, 3C), 130.3 (CH, 3C), 130.0 (CH, 3C), 127.8 (CH, 3C), 127.0 (CH, 3C), 125.2 (CH, 3C), 125.2 (Cq, 3C), 120.9 (CH, 6C), 119.0 (CH, 3C), 24.7 (CH3, 6C). Impurities: The spectrum contains triethylamine at 46.08 ppm.

Datasets

13 C

Formula: C54H42N6

Canonical SMILES: Cc1nc(C)cc(c1)c1cc(nc2c1cccc2)c1cc(cc(c1)c1nc2ccccc2c(c1)c1cc(C)nc(c1)C)c1nc2ccccc2c(c1)c1cc(C)nc(c1)C

InChI: InChI=1S/C54H42N6/c1-31-19-37(20-32(2)55-31)46-28-52(58-49-16-10-7-13-43(46)49)40-25-41(53-29-47(38-21-33(3)56-34(4)22-38)44-14-8-11-17-50(44)59-53)27-42(26-40)54-30-48(39-23-35(5)57-36(6)24-39)45-15-9-12-18-51(45)60-54/h7-30H,1-6H3

InChIKey: DIPWHGRONXMEEO-UHFFFAOYSA-N