UUE
Summary
| Name: | 8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene |
| Formula: | C21 H28 B F2 N5 |
| Formal charge: | 0 |
| Formula weight: | 399.288 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H28BF2N5/c1-6-27-13-18(25-26-27)9-7-8-10-19-20-14(2)11-16(4)28(20)22(23,24)29-17(5)12-15(3)21(19)29/h11-13H,6-10H2,1-5H3 |
| InChIKey | InChI | 1.03 | SOYAGSBCXYKTSE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1cc(CCCCC2=C3C(=CC(=[N+]3[B-](F)(F)n4c(C)cc(C)c24)C)C)nn1 |
| SMILES | CACTVS | 3.385 | CCn1cc(CCCCC2=C3C(=CC(=[N+]3[B-](F)(F)n4c(C)cc(C)c24)C)C)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCc4cn(nn4)CC)C)C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCc4cn(nn4)CC)C)C)(F)F |
