| SpectraBase Spectrum ID |
EMSLTBOKrE4 |
| Name |
5-[4(A)-(2,3-Dibromo-5-(trifluoromethyl)-1,4-benzoquinon-6-yl)cyclohex-(E)-yl]-10,15,20-tris(4-methylphenylene)porphyrin |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
992.154837063 u |
| Formula |
C54H41Br2F3N4O2 |
| InChI |
InChI=1S/C54H41Br2F3N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(60-36)45(32-12-6-29(2)7-13-32)40-24-26-42(62-40)47(34-16-18-35(19-17-34)48-49(54(57,58)59)53(65)51(56)50(55)52(48)64)43-27-25-41(63-43)46(39-23-21-37(44)61-39)33-14-8-30(3)9-15-33/h4-15,20-27,34-35,60,63H,16-19H2,1-3H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43- |
| InChIKey |
KLKFPWCFIUJRDO-ZQANTMHOSA-N |
| Molecular Weight |
994.751 g/mol |
| SMILES |
C1(=C(C(C(Br)=C(C1=O)Br)=O)[C@]1(CC[C@](C2=C3NC(=C(C4=NC(C=C4)=C(C=4NC(C(=C5N=C2C=C5)C2=CC=C(C=C2)C)=CC4)C2=CC=C(C=C2)C)C=2C=CC(C)=CC2)C=C3)(CC1)[H])[H])C(F)(F)F |
![5-[4(a)-(2,3-Dibromo-5-(trifluoromethyl)-1,4-benzoquinon-6-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrin](/api/spectrum/EMSLTBOKrE4/structure.png?h=300&w=458 "5-[4(a)-(2,3-Dibromo-5-(trifluoromethyl)-1,4-benzoquinon-6-yl)cyclohex-(e)-yl]-10,15,20-tris(4-methylphenylene)porphyrin")
