Siroheme
[CAS# 52553-42-1]

Identification

• Name: Siroheme
• Synonyms: Octacarboxylate Iron-Tetrahydroporphyrin; Siroheme; Sirohaem
• Molecular Formula: C₄₂H₄₄FeN₄O₁₆
• Molecular Weight: 916.67
• CAS Registry Number: 52553-42-1
• SMILES: N1=C3C(C(C1=CC5=NC(=CC2=C(C(=C([N-]2)C=C4[N-]C(=C3)C(=C4CCC([O-])=O)CC([O-])=O)CCC([O-])=O)CC([O-])=O)C(C5(CC([O-])=O)C)CCC([O-])=O)CCC([O-])=O)(CC([O-])=O)C.[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[Fe++]
• InChI: 1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2
• InChIKey: DLKSSIHHLYNIKN-UHFFFAOYSA-L

Properties

• Boiling point: 1280°C at 760 mmHg (Cal.)
• Flash point: 727.9°C (Cal.)