About iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate
iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate (PubChem CID 139139072) has the molecular formula C42H42B2F8FeN14O8
and a molecular weight of 1100.34 g/mol. Its IUPAC name is iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate.
Molecular Properties
| Compound Name | iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate |
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| PubChem CID | 139139072 |
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| Molecular Formula | C42H42B2F8FeN14O8 |
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| Molecular Weight | 1100.34 g/mol |
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| Exact Mass | 1100.27 |
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| IUPAC Name | iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate |
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| SMILES | C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2] |
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| InChI | InChI=1S/2C19H15N5.4CH3NO2.2BF4.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;4*1-2(3)4;2*2-1(3,4)5;/h2*1-15H;4*1H3;;;/q;;;;;;2*-1;+2/b2*9-8+;;;;;;; |
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| InChIKey | FRGUQDYTXORLNH-AJOAIAFOSA-N |
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| XLogP | 9.42 |
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| TPSA | 269.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 75 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1100.34 |
| LogP ≤ 5 | 9.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
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 iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?
The IUPAC name of iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate (CID 139139072) is iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate.
What is the SMILES notation for iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?
The canonical SMILES for iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate is C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C(=C/c1cc(-n2cccn2)nc(-n2cccn2)c1)\c1ccccc1.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].
What is the InChIKey of iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?
The InChIKey is FRGUQDYTXORLNH-AJOAIAFOSA-N. The full InChI is InChI=1S/2C19H15N5.4CH3NO2.2BF4.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;4*1-2(3)4;2*2-1(3,4)5;/h2*1-15H;4*1H3;;;/q;;;;;;2*-1;+2/b2*9-8+;;;;;;;.
What are the key properties of iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate?
iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate has a molecular weight of 1100.34 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate is sourced from PubChem (CID 139139072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).