| CAS Number | 94288-44-5 |
| Catalog Number | AG00II0T(AGN-PC-0W3XCI) |
| Chemical Name | Palladate(4-),[[4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl-kN21,kN22,kN23,kN24)tetrakis[benzoato]](6-)]-, tetrahydrogen, (SP-4-1)- |
| IUPAC Name | hydron;palladium(2+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate |
| InChI | InChI=1S/C48H30N4O8.Pd/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-5 |
| InChI Key | PRCLVHYMQQEINC-UHFFFAOYSA-I |
| MDL Number | MFCD00672300 |
| Molecular Formula | C48H24N4O8Pd |
| Molecular Weight | 892.1541 |
| SMILES | [H+].O=C([O-])C=1C=CC(=CC1)C2=C3C=CC=4C(C=5C=CC(=CC5)C(=O)[O-])=C6C=CC7=C(C8=CC=C(C=C8)C(=O)[O-])C=9C=CC%10=C(C%11=CC=C(C=C%11)C(=O)[O-])C%12=CC=C2[N-]%12[Pd+2]([N]34)([N]%109)[N-]67 |
| Synonyms | Tetra(4-carboxyphenyl)porphyrinatopalladium,
94288-44-5,
|
| Complexity | 1720 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 891.071g/mol |
| Formal Charge | -3 |
| Heavy Atom Count | 61 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 892.168g/mol |
| Monoisotopic Mass | 891.071g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 187A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number