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N,N'-Dihexyl-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide

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N,N'-Dihexyl-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide
SpectraBase Compound ID 7B4gwjyh03a
InChI InChI=1S/C36H34N2O4/c1-3-5-7-9-19-37-33(39)25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-10-8-6-4-2)18-14-24(30(23)32)22-12-16-26(34(37)40)31(25)29(21)22/h11-18H,3-10,19-20H2,1-2H3
InChIKey DAMUEXRCHXVMQS-UHFFFAOYSA-N
Mol Weight 558.7 g/mol
Molecular Formula C36H34N2O4
Exact Mass 558.251858 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9dEOBoVTbxB
Name N,N'-Dihexyl-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide
Comments Computed using HOSE algorithm
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Exact Mass 558.251857579 u
Formula C36H34N2O4
InChI InChI=1S/C36H34N2O4/c1-3-5-7-9-19-37-33(39)25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-10-8-6-4-2)18-14-24(30(23)32)22-12-16-26(34(37)40)31(25)29(21)22/h11-18H,3-10,19-20H2,1-2H3
InChIKey DAMUEXRCHXVMQS-UHFFFAOYSA-N
Molecular Weight 558.678 g/mol
SMILES C=12C3=C4C(=CC=C3C=3C=5C2=CC=C2C5C(C(=O)N(C2=O)CCCCCC)=CC3)C(N(C(C4=CC1)=O)CCCCCC)=O