A1H9O
4,4,7,10,10-pentamethyl-3,6,8,11-tetrakis(oxidanylidene)-N-[2-(4-sulfamoylphenyl)ethyl]-2,5,7,9,12-pentazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide containing iron
| Created: | 2024-04-26 |
| Last modified: | 2025-03-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 71 |
| Chiral Atom Count | 0 |
| Bond Count | 76 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 4,4,7,10,10-pentamethyl-3,6,8,11-tetrakis(oxidanylidene)-N-[2-(4-sulfamoylphenyl)ethyl]-2,5,7,9,12-pentazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carboxamide containing iron |
| Formula | C26 H29 Fe N7 O7 S |
| Molecular Weight | 639.461 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN1C(=O)N2C(C)(C)C(=O)N3c4ccc(cc4N5C(=O)C(C)(C)N(C1=O)[Fe]235)C(=O)NCCc6ccc(cc6)[S](N)(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(=O)N2c3ccc(cc3N4[Fe]25N1C(=O)N(C(=O)N5C(C4=O)(C)C)C)C(=O)NCCc6ccc(cc6)S(=O)(=O)N)C |
| Canonical SMILES | CACTVS | 3.385 | CN1C(=O)N2C(C)(C)C(=O)N3c4ccc(cc4N5C(=O)C(C)(C)N(C1=O)[Fe@]235)C(=O)NCCc6ccc(cc6)[S](N)(=O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(=O)N2c3ccc(cc3N4[Fe]25N1C(=O)N(C(=O)N5C(C4=O)(C)C)C)C(=O)NCCc6ccc(cc6)S(=O)(=O)N)C |
| InChI | InChI | 1.06 | InChI=1S/C26H33N7O7S.Fe/c1-25(2)21(35)29-18-11-8-16(20(34)28-13-12-15-6-9-17(10-7-15)41(27,39)40)14-19(18)30-22(36)26(3,4)32-24(38)33(5)23(37)31-25;/h6-11,14H,12-13H2,1-5H3,(H7,27,28,29,30,31,32,34,35,36,37,38,39,40);/q;+4/p-4 |
| InChIKey | InChI | 1.06 | FCEFGHWAAWIBFW-UHFFFAOYSA-J |
