Panhematin

Catalog Number	ACM16009135-2
CAS	16009-13-5
Structure
Synonyms	Chlorohemin
Molecular Weight	651.9
Molecular Formula	C34H32ClFeN4O4
Canonical SMILES	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
InChI	InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(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
InChI Key	BTIJJDXEELBZFS-UHFFFAOYSA-K
Melting Point	300 °C
Purity	98%
Appearance	Crystal
Exact Mass	651.146144
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Monoisotopic Mass	651.146144
Rotatable Bond Count	8
Topological Polar Surface Area	102 Ų