2-Isopropyl-4-Vinyldeuteroheme
[CAS# 105236-24-6]

Identification

• Name: 2-Isopropyl-4-Vinyldeuteroheme
• Molecular Formula: C₃₅H₃₆FeN₄O₄
• Molecular Weight: 632.54
• CAS Registry Number: 105236-24-6
• SMILES: [N-]1C3=C(C(=C1C=C2N=C(C(=C2C)CCC([O-])=O)C=C5[N-]C(=CC4=NC(=C3)C(=C4C=C)C)C(=C5CCC([O-])=O)C)C)C(C)C.[H+].[H+].[Fe++]
• InChI: 1S/C35H38N4O4.Fe/c1-8-22-18(4)27-15-32-35(17(2)3)21(7)28(39-32)13-25-19(5)23(9-11-33(40)41)30(37-25)16-31-24(10-12-34(42)43)20(6)26(38-31)14-29(22)36-27;/h8,13-17H,1,9-12H2,2-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-2
• InChIKey: NQKYZZAAPZXHRU-UHFFFAOYSA-L

Properties

• Boiling point: 1095.1°C at 760 mmHg (Cal.)
• Flash point: 616.1°C (Cal.)