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

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N,N'-Dicyclododecyl-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide
SpectraBase Compound ID DZCElbP5COv
InChI InChI=1S/C48H54N2O4/c51-45-37-27-23-33-35-25-29-39-44-40(48(54)50(47(39)53)32-21-17-13-9-5-2-6-10-14-18-22-32)30-26-36(42(35)44)34-24-28-38(43(37)41(33)34)46(52)49(45)31-19-15-11-7-3-1-4-8-12-16-20-31/h23-32H,1-22H2
InChIKey NGUREBLRQZQROY-UHFFFAOYSA-N
Mol Weight 723.0 g/mol
Molecular Formula C48H54N2O4
Exact Mass 722.408358 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4rUrbrY7i0T
Name N,N'-Dicyclododecyl-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide
Comments Computed using HOSE algorithm
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Exact Mass 722.408358223 u
Formula C48H54N2O4
InChI InChI=1S/C48H54N2O4/c51-45-37-27-23-33-35-25-29-39-44-40(48(54)50(47(39)53)32-21-17-13-9-5-2-6-10-14-18-22-32)30-26-36(42(35)44)34-24-28-38(43(37)41(33)34)46(52)49(45)31-19-15-11-7-3-1-4-8-12-16-20-31/h23-32H,1-22H2
InChIKey NGUREBLRQZQROY-UHFFFAOYSA-N
Molecular Weight 722.970 g/mol
SMILES C=12C3=C4C(=CC=C3C=3C=5C2=CC=C2C5C(C(N(C2=O)C2CCCCCCCCCCC2)=O)=CC3)C(N(C(C4=CC1)=O)C1CCCCCCCCCCC1)=O