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21H,23H-Porphinemethanol, 5-(benzoyloxy)heptaethyl-.alpha.-methyl-, benzoate (ester)
SpectraBase Compound ID HsbsIM0cNPR
InChI InChI=1S/C50H54N4O4/c1-8-32-33(9-2)41-28-43-34(10-3)37(13-6)46(53-43)48(58-50(56)31-23-19-16-20-24-31)47-38(14-7)35(11-4)44(54-47)29-45-39(36(12-5)42(52-45)27-40(32)51-41)25-26-57-49(55)30-21-17-15-18-22-30/h15-24,27-29,51,54H,8-14,25-26H2,1-7H3/b40-27-,41-28-,42-27-,43-28-,44-29-,45-29-,48-46+,48-47+
InChIKey AIIIIBJGWJVFIC-WGPDLDCGSA-N
Mol Weight 775.0 g/mol
Molecular Formula C50H54N4O4
Exact Mass 774.414506 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8OBVyFlSuQh
Name 21H,23H-Porphinemethanol, 5-(benzoyloxy)heptaethyl-.alpha.-methyl-, benzoate (ester)
CAS Registry Number 59942-59-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C50H54N4O4
InChI InChI=1S/C50H54N4O4/c1-8-32-33(9-2)41-28-43-34(10-3)37(13-6)46(53-43)48(58-50(56)31-23-19-16-20-24-31)47-38(14-7)35(11-4)44(54-47)29-45-39(36(12-5)42(52-45)27-40(32)51-41)25-26-57-49(55)30-21-17-15-18-22-30/h15-24,27-29,51,54H,8-14,25-26H2,1-7H3/b40-27-,41-28-,42-27-,43-28-,44-29-,45-29-,48-46+,48-47+
InChIKey AIIIIBJGWJVFIC-WGPDLDCGSA-N
Molecular Weight 775.006 g/mol
SMILES [nH]1c2c(c(c1cc1nc(cc3[nH]c(c(c4nc(c2)c(c4CC)CC)OC(=O)c2ccccc2)c(c3CC)CC)c(c1CC)CCOC(=O)c1ccccc1)CC)CC
SPLASH splash10-00di-0900010000-34a84effb4d686e15f63
Source of Spectrum KC-1976-800-0
Synonyms 9-[2-(benzoyloxy)ethyl]-4,5,10,14,15,19,20-heptaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl benzoate meso-benzoyloxy-(1-benzoyloxyethyl)heptaethylporphyrin
Wiley ID 1416792