I5O
Summary
| Name: | {(1R)-2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN){1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl}methyl]-3,5-dimethylpyrrol-1-ido-kappaN}difluoridoboron(1+) |
| Formula: | C25 H24 B F2 N4 O2 |
| Formal charge: | 1 |
| Formula weight: | 461.291 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {(1R)-2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN){1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl}methyl]-3,5-dimethylpyrrol-1-ido-kappaN}difluoridoboron(1+) |
| OpenEye OEToolkits | 3.1.0.0 | 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-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 |
| SMILES | ACDLabs | 14.52 | [O-][N+](=O)c1ccc(cc1)C[n+]1ccc(cc1)C=1c2c(C)cc(C)n2[B-](F)(F)[N+]2=C(C)C=C(C)C2=1 |
| InChI | InChI | 1.06 | InChI=1S/C25H24BF2N4O2/c1-16-13-18(3)30-24(16)23(25-17(2)14-19(4)31(25)26(30,27)28)21-9-11-29(12-10-21)15-20-5-7-22(8-6-20)32(33)34/h5-14H,15H2,1-4H3/q+1 |
| InChIKey | InChI | 1.06 | SSXQFDMKTYXSAZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N+]([O-])=O)cc4 |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N+]([O-])=O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)[N+](=O)[O-])C)C)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)[N+](=O)[O-])C)C)(F)F |
