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I5O : Summary
Code ![](/pdbe/static/images/help.png)
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I5O
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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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
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C25 H24 B F2 N4 O2
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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461.291 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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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
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OpenEye OEToolkits |
2.0.7 |
[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F |
Canonical SMILES
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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 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SSXQFDMKTYXSAZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (34 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-06-10
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Last modified at ![](/pdbe/static/images/help.png)
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2023-05-26
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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