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N,N'-bis(1-butylpentyl)-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide

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N,N'-bis(1-butylpentyl)-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide
SpectraBase Compound ID GD4MsXxT2F2
InChI InChI=1S/C42H46N2O4/c1-5-9-13-25(14-10-6-2)43-39(45)31-21-17-27-29-19-23-33-38-34(42(48)44(41(33)47)26(15-11-7-3)16-12-8-4)24-20-30(36(29)38)28-18-22-32(40(43)46)37(31)35(27)28/h17-26H,5-16H2,1-4H3
InChIKey JCRLLXPDPLNZDE-UHFFFAOYSA-N
Mol Weight 642.8 g/mol
Molecular Formula C42H46N2O4
Exact Mass 642.345758 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5hd04xTracz
Name N,N'-bis(1-Butylpentyl)-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide
Comments Computed using HOSE algorithm
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Exact Mass 642.345757965 u
Formula C42H46N2O4
InChI InChI=1S/C42H46N2O4/c1-5-9-13-25(14-10-6-2)43-39(45)31-21-17-27-29-19-23-33-38-34(42(48)44(41(33)47)26(15-11-7-3)16-12-8-4)24-20-30(36(29)38)28-18-22-32(40(43)46)37(31)35(27)28/h17-26H,5-16H2,1-4H3
InChIKey JCRLLXPDPLNZDE-UHFFFAOYSA-N
Molecular Weight 642.840 g/mol
SMILES C12=C3C=4C=CC=5C(N(C(C6=CC=C(C2=CC=C2C(N(C(C(C=C3)=C12)=O)C(CCCC)CCCC)=O)C4C56)=O)C(CCCC)CCCC)=O