Diacetyldeuteroheme
[CAS# 39011-04-6]

Identification

• Name: Diacetyldeuteroheme
• Synonyms: Ferrate(2-), (7,12-Diacetyl-3,8,13,17-Tetramethyl-21H,23H-Porphine-2,18-Dipropanoato(4-)-N21,N22,N23,N24)-, Dihydrogen, (Sp-4-2)-
• Molecular Formula: C₃₄H₃₂FeN₄O₆
• Molecular Weight: 648.50
• CAS Registry Number: 39011-04-6
• SMILES: [N-]1C4=C(C(=C1C=C2N=C(C(=C2C(=O)C)C)C=C3N=C(C(=C3C)CCC([O-])=O)C=C5[N-]C(=C4)C(=C5CCC([O-])=O)C)C)C(=O)C.[H+].[H+].[Fe++]
• InChI: 1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,7-10H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2
• InChIKey: ZCAOMMICBJQQAJ-UHFFFAOYSA-L

Properties

• Boiling point: 804.4°C at 760 mmHg (Cal.)
• Flash point: 440.3°C (Cal.)