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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count76
Aromatic Bond Count12
2D diagram of A1H9O
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4,4,7,10,10-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
FormulaC26 H29 Fe N7 O7 S
Molecular Weight639.461
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1C(=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
SMILESOpenEye OEToolkits2.0.7CC1(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 SMILESCACTVS3.385 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 SMILESOpenEye OEToolkits2.0.7 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
InChIInChI1.06 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
InChIKeyInChI1.06 FCEFGHWAAWIBFW-UHFFFAOYSA-J

Related Resource References

Resource NameReference
PubChem 172677843