1,4,5,8-Tetramethylhemin
[CAS# 70697-39-1]

Identification

• Name: 1,4,5,8-Tetramethylhemin
• Synonyms: Ferrate(2-), Chloro(8,12-Diethenyl-3,7,13,17-Tetramethyl-21H,23H-Porphine-2,18-Dipropanoato(4-)-N21,N22,N23,N24)-, Dihydrogen, (Sp-5-13)-
• Molecular Formula: C₃₄H₃₂ClFeN₄O₄
• Molecular Weight: 651.95
• CAS Registry Number: 70697-39-1
• SMILES: [N-]2C3=CC5=NC(=CC4=NC(=CC1=C(C(=C([N-]1)C=C2C(=C3CCC([O-])=O)C)C)C=C)C(=C4C)C=C)C(=C5CCC([O-])=O)C.[H+].[H+].[Cl-].[Fe+3]
• InChI: 1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-27-19(5)23(9-11-33(39)40)31(37-27)16-32-24(10-12-34(41)42)20(6)28(38-32)14-26-18(4)22(8-2)30(36-26)15-29(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
• InChIKey: KGLULXCIGGUJNA-UHFFFAOYSA-K

Properties

• Boiling point: 1128.5°C at 760 mmHg (Cal.)
• Flash point: 636.3°C (Cal.)