![5,15 -[p-Benzoquinone-1,4-diyl-bis(4,1-butanediyl-2,1-benzeno)]-10,20-dimethoxybenzene-1,4-diyl bis(4,1-butanediyl-2,1-benzeno)] -porphyrin](/api/spectrum/AgtffexXjqx/structure.png?h=300&w=458 "5,15 -[p-Benzoquinone-1,4-diyl-bis(4,1-butanediyl-2,1-benzeno)]-10,20-dimethoxybenzene-1,4-diyl bis(4,1-butanediyl-2,1-benzeno)] -porphyrin")
| SpectraBase Compound ID | CRFuU7oSGWR |
|---|---|
| InChI | InChI=1S/C74H68N4O4/c1-81-69-45-54-30-10-6-22-50-26-14-18-34-58(50)74-65-41-37-61(77-65)71-55-31-15-11-23-47(55)19-3-7-27-51-43-68(80)52(44-67(51)79)28-8-4-20-48-24-12-16-32-56(48)72(62-38-42-66(74)78-62)60-36-40-64(76-60)73(63-39-35-59(71)75-63)57-33-17-13-25-49(57)21-5-9-29-53(69)46-70(54)82-2/h11-18,23-26,31-46,75,78H,3-10,19-22,27-30H2,1-2H3/b71-59?,71-61?,72-60?,72-62?,73-63-,73-64-,74-65-,74-66- |
| InChIKey | VQUAAMKRATVBDR-ZOCSSIFZSA-N |
| Mol Weight | 1077.4 g/mol |
| Molecular Formula | C74H68N4O4 |
| Exact Mass | 1076.524057 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | AgtffexXjqx |
|---|---|
| Name | 5,15 -[p-Benzoquinone-1,4-diyl-bis(4,1-butanediyl-2,1-benzeno)]-10,20-dimethoxybenzene-1,4-diyl bis(4,1-butanediyl-2,1-benzeno)] -porphyrin |
| CAS Registry Number | 124901-63-9 |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C74H68N4O4 |
| InChI | InChI=1S/C74H68N4O4/c1-81-69-45-54-30-10-6-22-50-26-14-18-34-58(50)74-65-41-37-61(77-65)71-55-31-15-11-23-47(55)19-3-7-27-51-43-68(80)52(44-67(51)79)28-8-4-20-48-24-12-16-32-56(48)72(62-38-42-66(74)78-62)60-36-40-64(76-60)73(63-39-35-59(71)75-63)57-33-17-13-25-49(57)21-5-9-29-53(69)46-70(54)82-2/h11-18,23-26,31-46,75,78H,3-10,19-22,27-30H2,1-2H3/b71-59?,71-61?,72-60?,72-62?,73-63-,73-64-,74-65-,74-66- |
| InChIKey | VQUAAMKRATVBDR-ZOCSSIFZSA-N |
| Molecular Weight | 1077.382 g/mol |
| SMILES | [nH]1c2c-3c4nc(c5-c6c(CCCCc7cc(c(CCCCc8c(-c(c9nc(c(c%10ccc5[nH]%10)-c5c(CCCCC=%10C(C=C(CCCCc%11c3cccc%11)C(C%10)=O)=O)cccc5)cc9)c1cc2)cccc8)cc7OC)OC)cccc6)cc4 |
| SPLASH | splash10-004r-9000040000-0d635f2a861fba53e891 |
| Source of Spectrum | K-125-2283-12 |
| Synonyms | 49,67-dimethoxy-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-1,3,5,7(12),8,10,17(74),19,25(30),26,28,31(64),32,34,36(68),37,39,41,47,49,55(60),56,58,61(65),62,66,69,71(76)-octacosaene-18,73-dione |
| Wiley ID | 1418554 |