About bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate
bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate (PubChem CID 139137258) has the molecular formula C41H31B2F8FeN13O2
and a molecular weight of 967.24 g/mol. Its IUPAC name is bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate.
Molecular Properties
| Compound Name | bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate |
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| PubChem CID | 139137258 |
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| Molecular Formula | C41H31B2F8FeN13O2 |
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| Molecular Weight | 967.24 g/mol |
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| Exact Mass | 967.21 |
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| IUPAC Name | bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate |
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| SMILES | C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(/C=C/c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(/C=C/c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2] |
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| InChI | InChI=1S/2C20H14N6.CH3NO2.2BF4.Fe/c2*21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26;1-2(3)4;2*2-1(3,4)5;/h2*1-14H;1H3;;;/q;;;2*-1;+2/b2*8-5+;;;; |
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| InChIKey | BSMVGJAUGMCHRV-PZHPKVNMSA-N |
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| XLogP | 9.48 |
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| TPSA | 187.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 967.24 |
| LogP ≤ 5 | 9.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate?
The IUPAC name of bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate (CID 139137258) is bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate.
What is the SMILES notation for bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate?
The canonical SMILES for bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate is C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(/C=C/c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(/C=C/c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2].
What is the InChIKey of bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate?
The InChIKey is BSMVGJAUGMCHRV-PZHPKVNMSA-N. The full InChI is InChI=1S/2C20H14N6.CH3NO2.2BF4.Fe/c2*21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26;1-2(3)4;2*2-1(3,4)5;/h2*1-14H;1H3;;;/q;;;2*-1;+2/b2*8-5+;;;;.
What are the key properties of bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate?
bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate has a molecular weight of 967.24 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate is sourced from PubChem (CID 139137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).