| CAS Number | 929895-45-4 |
| Catalog Number | AG01EOPF(AGN-PC-3H46GP) |
| Chemical Name | Phen-DC3 Trifluoromethanesulfonate |
| IUPAC Name | 2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide;trifluoromethanesulfonate |
| InChI | InChI=1S/C34H24N6O2.2CHF3O3S/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26;2*2-1(3,4)8(5,6)7/h3-20H,1-2H3;2*(H,5,6,7) |
| InChI Key | PYJCATLYPXPYHF-UHFFFAOYSA-N |
| MDL Number | MFCD31560493 |
| Molecular Formula | C36H26F6N6O8S2 |
| Molecular Weight | 848.7475 |
| SMILES | O=C(C1=CC=C(C=CC2=C3N=C(C(NC4=CC5=C([N+](C)=C4)C=CC=C5)=O)C=C2)C3=N1)NC6=CC7=C([N+](C)=C6)C=CC=C7.O=S([O-])(C(F)(F)F)=O.O=S([O-])(C(F)(F)F)=O |
| Synonyms | Phen-DC3 Trifluoromethanesulfonate,
929895-45-4,
HY-15594A,
CS-7711,
|
| Complexity | 1050 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 848.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 58 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 848.748g/mol |
| Monoisotopic Mass | 848.116g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 223A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number