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5,10 : 15,20-bis[ 2',5'-Dimethoxybenzene-1,4-diyl-bis(4,1-butanediyl-2,1-benzeno]-porphyrin
SpectraBase Compound ID I5qgv5UYsXU
InChI InChI=1S/C76H74N4O4/c1-81-69-45-54-30-10-6-22-50-26-14-18-34-58(50)74-63-41-43-67(79-63)75-59-35-19-15-27-51(59)23-7-11-31-55-48-72(84-4)56(47-71(55)83-3)32-12-8-24-52-28-16-20-36-60(52)76(68-44-42-64(74)80-68)66-40-38-62(78-66)73(61-37-39-65(75)77-61)57-33-17-13-25-49(57)21-5-9-29-53(69)46-70(54)82-2/h13-20,25-28,33-48,77,80H,5-12,21-24,29-32H2,1-4H3/b73-61-,73-62-,74-63-,74-64-,75-65?,75-67?,76-66?,76-68?
InChIKey AKVDYRDNUAYFKW-POQBTSGDSA-N
Mol Weight 1107.5 g/mol
Molecular Formula C76H74N4O4
Exact Mass 1106.571007 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AItsEbgb8rS
Name 5,10 : 15,20-bis[ 2',5'-Dimethoxybenzene-1,4-diyl-bis(4,1-butanediyl-2,1-benzeno]-porphyrin
CAS Registry Number 104182-02-7
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C76H74N4O4
InChI InChI=1S/C76H74N4O4/c1-81-69-45-54-30-10-6-22-50-26-14-18-34-58(50)74-63-41-43-67(79-63)75-59-35-19-15-27-51(59)23-7-11-31-55-48-72(84-4)56(47-71(55)83-3)32-12-8-24-52-28-16-20-36-60(52)76(68-44-42-64(74)80-68)66-40-38-62(78-66)73(61-37-39-65(75)77-61)57-33-17-13-25-49(57)21-5-9-29-53(69)46-70(54)82-2/h13-20,25-28,33-48,77,80H,5-12,21-24,29-32H2,1-4H3/b73-61-,73-62-,74-63-,74-64-,75-65?,75-67?,76-66?,76-68?
InChIKey AKVDYRDNUAYFKW-POQBTSGDSA-N
Molecular Weight 1107.452 g/mol
SMILES [nH]1c2c-3c4nc(c5-c6c(CCCCc7cc(c(CCCCc8c(-c(c9nc(c(c%10ccc5[nH]%10)-c5c(CCCCc%10cc(c(CCCCc%11c3cccc%11)cc%10OC)OC)cccc5)cc9)c1cc2)cccc8)cc7OC)OC)cccc6)cc4
SPLASH splash10-0a4i-0900020000-02c1bb9e0b19a2c35272
Source of Spectrum K-125-2282-10
Synonyms 19,48,66,74-tetramethoxy-65,72,75,76-tetraazatridecacyclo[29.29.4.4(6,36).2(17,20).2(47,50).1(2,5).1(32,35).1(61,64).0(7,12).0(25,30).0(37,42).0(55,60).1(68,71)]hexaheptaconta-1(61),2,4,6(71),7,9,11,17,19,25(30),26,28,31,33,35,37(42),38,40,47(67),48,50(66),55(60),56,58,62,64,68(76),69,73-nonacosaene 5,15 : 10,20-bis[2',5'-dimethoxybenzene-1,4-diyl-bis(4,1-butanediyl-2,1-benzeno]-porphyrin
Wiley ID 1418587