About bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate
bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate (PubChem CID 139151815) has the molecular formula C40H30B2F8FeN14
and a molecular weight of 936.23 g/mol. Its IUPAC name is bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate.
Molecular Properties
| Compound Name | bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate |
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| PubChem CID | 139151815 |
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| Molecular Formula | C40H30B2F8FeN14 |
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| Molecular Weight | 936.23 g/mol |
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| Exact Mass | 936.22 |
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| IUPAC Name | bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate |
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| SMILES | CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2] |
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| InChI | InChI=1S/2C18H12N6.2C2H3N.2BF4.Fe/c2*19-13-14-3-5-15(6-4-14)16-11-17(23-9-1-7-20-23)22-18(12-16)24-10-2-8-21-24;2*1-2-3;2*2-1(3,4)5;/h2*1-12H;2*1H3;;;/q;;;;2*-1;+2 |
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| InChIKey | LGVNBQCFUNZGBY-UHFFFAOYSA-N |
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| XLogP | 9.64 |
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| TPSA | 192.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 936.23 |
| LogP ≤ 5 | 9.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate (CID 139151815) is bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2].
What is the InChIKey of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
The InChIKey is LGVNBQCFUNZGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12N6.2C2H3N.2BF4.Fe/c2*19-13-14-3-5-15(6-4-14)16-11-17(23-9-1-7-20-23)22-18(12-16)24-10-2-8-21-24;2*1-2-3;2*2-1(3,4)5;/h2*1-12H;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate has a molecular weight of 936.23 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139151815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).