About iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)
iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide) (PubChem CID 139134673) has the molecular formula C84H76B2FeN8
and a molecular weight of 1275.06 g/mol. Its IUPAC name is iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide).
Molecular Properties
| Compound Name | iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide) |
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| PubChem CID | 139134673 |
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| Molecular Formula | C84H76B2FeN8 |
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| Molecular Weight | 1275.06 g/mol |
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| Exact Mass | 1274.57 |
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| IUPAC Name | iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide) |
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| SMILES | [Fe+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/2C24H20B.2C18H18N4.Fe/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;/h2*1-20H;2*1-12H,13-15H2;/q2*-1;;;+2 |
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| InChIKey | QQKUNWNYMFYTHQ-UHFFFAOYSA-N |
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| XLogP | 12.27 |
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| TPSA | 83.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 95 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1275.06 |
| LogP ≤ 5 | 12.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)?
The IUPAC name of iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide) (CID 139134673) is iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide).
What is the SMILES notation for iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)?
The canonical SMILES for iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide) is [Fe+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)?
The InChIKey is QQKUNWNYMFYTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20B.2C18H18N4.Fe/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;/h2*1-20H;2*1-12H,13-15H2;/q2*-1;;;+2.
What are the key properties of iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)?
iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide) has a molecular weight of 1275.06 g/mol, XLogP of 12.27, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide) is sourced from PubChem (CID 139134673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).