About iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate
iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate (PubChem CID 139139071) has the molecular formula C41H36B2F8FeN10O
and a molecular weight of 914.26 g/mol. Its IUPAC name is iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate.
Molecular Properties
| Compound Name | iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate |
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| PubChem CID | 139139071 |
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| Molecular Formula | C41H36B2F8FeN10O |
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| Molecular Weight | 914.26 g/mol |
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| Exact Mass | 914.25 |
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| IUPAC Name | iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate |
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| SMILES | C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.CC(C)=O.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2] |
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| InChI | InChI=1S/2C19H15N5.C3H6O.2BF4.Fe/c2*1-2-6-16(7-3-1)8-9-17-14-18(23-12-4-10-20-23)22-19(15-17)24-13-5-11-21-24;1-3(2)4;2*2-1(3,4)5;/h2*1-15H;1-2H3;;;/q;;;2*-1;+2/b2*9-8+;;;; |
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| InChIKey | UYOZBSXYMLTZBL-RWFLDQLXSA-N |
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| XLogP | 10.44 |
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| TPSA | 114.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 914.26 |
| LogP ≤ 5 | 10.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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 iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?
The IUPAC name of iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate (CID 139139071) is iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate.
What is the SMILES notation for iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?
The canonical SMILES for iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate is C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.CC(C)=O.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?
The InChIKey is UYOZBSXYMLTZBL-RWFLDQLXSA-N. The full InChI is InChI=1S/2C19H15N5.C3H6O.2BF4.Fe/c2*1-2-6-16(7-3-1)8-9-17-14-18(23-12-4-10-20-23)22-19(15-17)24-13-5-11-21-24;1-3(2)4;2*2-1(3,4)5;/h2*1-15H;1-2H3;;;/q;;;2*-1;+2/b2*9-8+;;;;.
What are the key properties of iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate?
iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate has a molecular weight of 914.26 g/mol, XLogP of 10.44, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate is sourced from PubChem (CID 139139071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).