| CAS Number | 1623747-97-6 |
| Catalog Number | AG01EPH4(AGN-PC-3H46OH) |
| Chemical Name | CRANAD 28 |
| IUPAC Name | 4-[(E)-2-[2,2-difluoro-6-[2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole |
| InChI | InChI=1S/C27H23BF2N4O2/c1-20-22(18-31-33(20)24-9-5-3-6-10-24)13-15-26-17-27(36-28(29,30)35-26)16-14-23-19-32-34(21(23)2)25-11-7-4-8-12-25/h3-19H,1-2H3 |
| InChI Key | DDFFGVTUEQJYQK-UHFFFAOYSA-N |
| MDL Number | MFCD30719248 |
| Molecular Formula | C27H24BF2N4O2 |
| Molecular Weight | 485.3129 |
| SMILES | F[B]F.CC1=C(C=NN1C1=CC=CC=C1)C=CC(CC(C=CC=1C=NN(C1C)C1=CC=CC=C1)=O)=O |
| Synonyms | CRANAD-28,
AOB5122,
1623747-97-6,
|
| Complexity | 937 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 484.188g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 484.314g/mol |
| Monoisotopic Mass | 484.188g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 51.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number