5,15-{[[4-(tert-butyl)-2-(N,N-dimethylcarbamoyl)thio-1,3-phenylene]bis(trimethyleneoxy)]di-2,1-phenylene}-10,20-(undecamethylenedioxydi-2,1-phenylene)porphyrin

SpectraBase Compound ID	CUmycecyfK
InChI	InChI=1S/C74H77N5O5S/c1-74(2,3)55-36-35-49-25-23-47-83-66-33-19-15-28-53(66)70-60-41-37-56(75-60)68-51-26-13-17-31-64(51)81-45-21-11-9-7-6-8-10-12-22-46-82-65-32-18-14-27-52(65)69(57-38-42-61(70)76-57)59-40-44-63(78-59)71(62-43-39-58(68)77-62)54-29-16-20-34-67(54)84-48-24-30-50(55)72(49)85-73(80)79(4)5/h13-20,26-29,31-44,75,78H,6-12,21-25,30,45-48H2,1-5H3/b68-56-,68-58+,69-57+,69-59+,70-60-,70-61+,71-62+,71-63+
InChIKey	RAPNSXPRDODVKD-NQNHJRBXSA-N Google Search
Mol Weight	1148.5 g/mol
Molecular Formula	C74H77N5O5S
Exact Mass	1147.564542 g/mol

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SpectraBase Spectrum ID	EF6kIQihPFa
Name	5,15-{[[4-(tert-butyl)-2-(N,N-dimethylcarbamoyl)thio-1,3-phenylene]bis(trimethyleneoxy)]di-2,1-phenylene}-10,20-(undecamethylenedioxydi-2,1-phenylene)porphyrin
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	1147.564541768 u
Formula	C74H77N5O5S
InChI	InChI=1S/C74H77N5O5S/c1-74(2,3)55-36-35-49-25-23-47-83-66-33-19-15-28-53(66)70-60-41-37-56(75-60)68-51-26-13-17-31-64(51)81-45-21-11-9-7-6-8-10-12-22-46-82-65-32-18-14-27-52(65)69(57-38-42-61(70)76-57)59-40-44-63(78-59)71(62-43-39-58(68)77-62)54-29-16-20-34-67(54)84-48-24-30-50(55)72(49)85-73(80)79(4)5/h13-20,26-29,31-44,75,78H,6-12,21-25,30,45-48H2,1-5H3/b68-56-,68-58+,69-57+,69-59+,70-60-,70-61+,71-62+,71-63+
InChIKey	RAPNSXPRDODVKD-NQNHJRBXSA-N
Molecular Weight	1148.520 g/mol
SMILES	C12=C3N=C(C4=C5NC(C=C5)=C(C5=NC(=C(C=6NC1=CC6)C=1C(OCCCCCCCCCCCOC=6C4=CC=CC6)=CC=CC1)C=C5)C=1C(OCCCC4=C(SC(N(C)C)=O)C(CCCOC=5C2=CC=CC5)=CC=C4C(C)(C)C)=CC=CC1)C=C3