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N-(1'-Nonyldecyl)-N'-[(hydroxycarbonyl)-1'',3''-phenylene]perylene-3,4 : 9,10-tetracarboxylic acid - 3,4 : 9,10-diimide
SpectraBase Compound ID 5P36TiVAi6D
InChI InChI=1S/C50H52N2O6/c1-3-5-7-9-11-13-15-19-32(20-16-14-12-10-8-6-4-2)51-46(53)38-26-22-34-36-24-28-40-45-41(49(56)52(48(40)55)33-21-17-18-31(30-33)50(57)58)29-25-37(43(36)45)35-23-27-39(47(51)54)44(38)42(34)35/h17-18,21-30,32H,3-16,19-20H2,1-2H3,(H,57,58)
InChIKey KMJIGJIGENPXJD-UHFFFAOYSA-N
Mol Weight 777.0 g/mol
Molecular Formula C50H52N2O6
Exact Mass 776.382537 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DHb9d1Smsx9
Name N-(1'-Nonyldecyl)-N'-[(hydroxycarbonyl)-1'',3''-phenylene]perylene-3,4 : 9,10-tetracarboxylic acid - 3,4 : 9,10-diimide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 776.382537396 u
Formula C50H52N2O6
InChI InChI=1S/C50H52N2O6/c1-3-5-7-9-11-13-15-19-32(20-16-14-12-10-8-6-4-2)51-46(53)38-26-22-34-36-24-28-40-45-41(49(56)52(48(40)55)33-21-17-18-31(30-33)50(57)58)29-25-37(43(36)45)35-23-27-39(47(51)54)44(38)42(34)35/h17-18,21-30,32H,3-16,19-20H2,1-2H3,(H,57,58)
InChIKey KMJIGJIGENPXJD-UHFFFAOYSA-N
Molecular Weight 776.974 g/mol
SMILES C1(N(C(C2=CC=C3C4=C2C1=CC=C4C1=CC=C2C(N(C(C4=CC=C3C1=C24)=O)C(CCCCCCCCC)CCCCCCCCC)=O)=O)C1=CC(C(=O)O)=CC=C1)=O