| SpectraBase Compound ID | 3o8GeuDSwb3 |
|---|---|
| InChI | InChI=1S/C40H36N12/c41-13-1-5-25-29(9-17-45)37-22-35-27(7-3-15-43)30(10-18-46)38(51-35)23-36-28(8-4-16-44)32(12-20-48)40(52-36)24-39-31(11-19-47)26(6-2-14-42)34(50-39)21-33(25)49-37/h49-52H,1-12,21-24H2 |
| InChIKey | HFYAHUROIINUSA-UHFFFAOYSA-N |
| Mol Weight | 684.8 g/mol |
| Molecular Formula | C40H36N12 |
| Exact Mass | 684.318589 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | E6cdtOZENKt |
|---|---|
| Name | Uroporphyrinogen-octanitrile (Type 1) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H36N12 |
| InChI | InChI=1S/C40H36N12/c41-13-1-5-25-29(9-17-45)37-22-35-27(7-3-15-43)30(10-18-46)38(51-35)23-36-28(8-4-16-44)32(12-20-48)40(52-36)24-39-31(11-19-47)26(6-2-14-42)34(50-39)21-33(25)49-37/h49-52H,1-12,21-24H2 |
| InChIKey | HFYAHUROIINUSA-UHFFFAOYSA-N |
| Molecular Weight | 684.812 g/mol |
| SMILES | [nH]1c2c(c(c1Cc1c(c(c(Cc3c(c(c(Cc4[nH]c(C2)c(c4CC#N)CCC#N)[nH]3)CCC#N)CC#N)[nH]1)CC#N)CCC#N)CCC#N)CC#N |
| SPLASH | splash10-00or-9000000000-0b7606e454be018e1331 |
| Source of Spectrum | H-70-1167-57 |
| Synonyms | 3-[10,14,19-tris(2-cyanoethyl)-5,9,15,20-tetrakis(cyanomethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanenitrile |
| Wiley ID | 1414476 |