| CAS Number | 1214711-48-4 |
| Catalog Number | AG00150P |
| Chemical Name | (5aS,10bR)-5a,10b-Dihydro-2-(2,4,6-trichlorophenyl)-4H,6H-Indeno[2,1b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate |
| IUPAC Name | (1R,9S)-4-(2,4,6-trichlorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride |
| InChI | InChI=1S/C18H13Cl3N3O.BF3.FH/c19-11-6-13(20)18(14(21)7-11)24-9-23-16(22-24)8-25-15-5-10-3-1-2-4-12(10)17(15)23;2-1(3)4;/h1-4,6-7,9,15,17H,5,8H2;;1H/q+1;;/p-1/t15-,17+;;/m0../s1 |
| InChI Key | FPCKQXIFMZXCAG-WUGUAYAESA-M |
| MDL Number | MFCD06739128 |
| Molecular Formula | C18H13BCl3F4N3O |
| Molecular Weight | 480.4789 |
| SMILES | [B+3]([F-])([F-])([F-])[F-].ClC1=C([N+]2=CN3[C@@]4(C=5C(C[C@@]4(OCC3=N2)[H])=CC=CC5)[H])C(Cl)=CC(Cl)=C1 |
| Synonyms | (5aS,10bR)-5a,10b-dihydro-2-(2,4,6-trichlorophenyl)-4H,6H-Indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate,
CS-16094,
CS-0088309,
1214711-48-4,
|
| Complexity | 508 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 479.015338g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 480.5g/mol |
| Monoisotopic Mass | 479.015338g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 30.9Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number