Cobyrinic acid
[CAS# 33593-50-9]

Identification

• Name: Cobyrinic acid
• Synonyms: Cobyrinate; Cobyrinic Acid
• Molecular Formula: C₄₅H₅₉CoN₄O₁₄
• Molecular Weight: 938.91
• CAS Registry Number: 33593-50-9
• SMILES: N1=C2[C@H]([C@@]([C@@]1([C@@H]5[N-]C(=C(C4=NC(=CC3=NC(=C2C)[C@]([C@@H]3CCC(=O)O)(CC(=O)O)C)C([C@@H]4CCC(=O)O)(C)C)C)[C@@]([C@H]5CC(=O)O)(CCC(=O)O)C)C)(CC(=O)O)C)CCC(=O)O.[Co++]
• InChI: 1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
• InChIKey: ZRAQEEAQQLYOBK-OKJGWHJPSA-M

Properties

• Boiling point: 1071.4°C at 760 mmHg (Cal.)
• Flash point: 601.8°C (Cal.)