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N,N'-bis(1-pentylhexyl)-3,4,9,10-perylenetetracarboxylic 3,4:9,10-diimide
SpectraBase Compound ID DeBUcmFgI8h
InChI InChI=1S/C46H54N2O4/c1-5-9-13-17-29(18-14-10-6-2)47-43(49)35-25-21-31-33-23-27-37-42-38(46(52)48(45(37)51)30(19-15-11-7-3)20-16-12-8-4)28-24-34(40(33)42)32-22-26-36(44(47)50)41(35)39(31)32/h21-30H,5-20H2,1-4H3
InChIKey LDPJUNKPABDVFQ-UHFFFAOYSA-N
Mol Weight 698.9 g/mol
Molecular Formula C46H54N2O4
Exact Mass 698.408358 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CDJ7IASreyX
Name N,N'-bis(1-pentylhexyl)-3,4:9,10-perylenebis(dicarboximide)
CAS Registry Number 110590-83-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C46H54N2O4
InChI InChI=1S/C46H54N2O4/c1-5-9-13-17-29(18-14-10-6-2)47-43(49)35-25-21-31-33-23-27-37-42-38(46(52)48(45(37)51)30(19-15-11-7-3)20-16-12-8-4)28-24-34(40(33)42)32-22-26-36(44(47)50)41(35)39(31)32/h21-30H,5-20H2,1-4H3
InChIKey LDPJUNKPABDVFQ-UHFFFAOYSA-N
Molecular Weight 698.948 g/mol
SMILES C1(N(C(c2c3c4c(ccc13)c1ccc3c5c1c(c4cc2)ccc5C(N(C3=O)C(CCCCC)CCCCC)=O)=O)C(CCCCC)CCCCC)=O
SPLASH splash10-0006-0009033000-4cbb13bd3b983ac2293b
Source of Spectrum K-121-229-2
Synonyms 2,9-bis(1-pentylhexyl)isoquino[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
Wiley ID 1415018