| CAS Number | 36995-20-7 |
| Catalog Number | AG00JSJ0(AGN-PC-0RD69U) |
| Chemical Name | Fe(III) meso-Tetra(4-methoxyphenyl) porphine chloride |
| IUPAC Name | iron(3+);methoxybenzene;10,15,20-tris(4-methoxyphenyl)-21,22-dihydroporphyrin;dichloride |
| InChI | InChI=1S/C41H32N4O3.C7H7O.2ClH.Fe/c1-46-30-12-4-25(5-13-30)39-33-18-10-28(42-33)24-29-11-19-34(43-29)40(26-6-14-31(47-2)15-7-26)36-21-23-38(45-36)41(37-22-20-35(39)44-37)27-8-16-32(48-3)17-9-27;1-8-7-5-3-2-4-6-7;;;/h4-24,42-43H,1-3H3;3-6H,1H3;2*1H;/q;-1;;;+3/p-2 |
| InChI Key | ZKOPIALJZKUWLE-UHFFFAOYSA-L |
| MDL Number | MFCD00012405 |
| Molecular Formula | C48H36ClFeN4O4 |
| Molecular Weight | 824.1218 |
| SMILES | [Cl-][Fe+3]12([N](C(C=C8)=C6C7=CC=C(OC)C=C7)=C8C(C%11=CC=C(OC)C=C%11)=C4C=C5)[N-]4C5=C(C%10=CC=C(OC)C=C%10)C9=[N]1C(C=C9)=C(C%12=CC=C(OC)C=C%12)C3=CC=C6[N-]23 |
| Synonyms | DB-049051,
FT-0639355,
36995-20-7,
|
| Complexity | 1080 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 861.169772g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 59 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 862.6g/mol |
| Monoisotopic Mass | 861.169772g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 94.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number