Hemin(16009-13-5) IR1
Product NameHemin
CAS16009-13-5
Molecular FormulaC34H31ClFeN4O4-
Molecular Weight650.94
InChIInChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKey BTIJJDXEELBZFS-HXFTUNQESA-K
SmilesN12[Fe](Cl)N3C4=C(C)C(C=C)=C3C=C3C(C)=C(CCC(=O)O)C(=N3)C=C1C(=C(C)C2=CC1C(C)=C(C=C)C(=C4)N=1)CCC(=O)O |c:25,32,t:12,40|
KBr disc
