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N-(1-Hexylheptyl)-N'-(2-anthraquinoyl)perylene-3,4:9,10-tetracarboxylic bisimide

View entire compound with spectra: 1 NMR, and 1 MS (GC)

N-(1-Hexylheptyl)-N'-(2-anthraquinoyl)perylene-3,4:9,10-tetracarboxylic bisimide
SpectraBase Compound ID CIlainkfSTG
InChI InChI=1S/C51H42N2O6/c1-3-5-7-9-13-28(14-10-8-6-4-2)52-48(56)37-23-19-30-32-21-25-39-45-40(26-22-33(43(32)45)31-20-24-38(49(52)57)44(37)42(30)31)51(59)53(50(39)58)29-17-18-36-41(27-29)47(55)35-16-12-11-15-34(35)46(36)54/h11-12,15-28H,3-10,13-14H2,1-2H3
InChIKey YGPXKEOQHMUCHS-UHFFFAOYSA-N
Mol Weight 778.9 g/mol
Molecular Formula C51H42N2O6
Exact Mass 778.304287 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AICpKDihTQm
Name N-(1-Hexylheptyl)-N'-(2-anthraquinoyl)perylene-3,4:9,10-tetracarboxylic bisimide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 778.304287074 u
Formula C51H42N2O6
InChI InChI=1S/C51H42N2O6/c1-3-5-7-9-13-28(14-10-8-6-4-2)52-48(56)37-23-19-30-32-21-25-39-45-40(26-22-33(43(32)45)31-20-24-38(49(52)57)44(37)42(30)31)51(59)53(50(39)58)29-17-18-36-41(27-29)47(55)35-16-12-11-15-34(35)46(36)54/h11-12,15-28H,3-10,13-14H2,1-2H3
InChIKey YGPXKEOQHMUCHS-UHFFFAOYSA-N
Molecular Weight 778.905 g/mol
SMILES C1(N(C(C=2C=3C4=C(C=CC13)C=1C=CC3=C5C1C(C4=CC2)=CC=C5C(N(C3=O)C(CCCCCC)CCCCCC)=O)=O)C=1C=C2C(C=3C=CC=CC3C(C2=CC1)=O)=O)=O