Fe(III) 2,4-diacetyl deuteroporphyrin IX chloride

Catalog Number	ACM79151705
CAS	79151-70-5
Synonyms	3-[7,12-Diacetyl-18-(2-carboxylatoethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;hydron;iron(3+)
Molecular Weight	648.49
Molecular Formula	C34H32FeN4O6
Canonical SMILES	[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(=O)C)C)C(=O)C)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe+3]
InChI	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;+3/p-2
InChI Key	NDUKKQKUYSTKKK-UHFFFAOYSA-L
Purity	98%
Complexity	1670
Covalently-Bonded Unit Count	4
Defined Atom Stereocenter Count	0
Exact Mass	648.16712
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	2
Monoisotopic Mass	648.16712
Rotatable Bond Count	6
Topological Polar Surface Area	141 Ų