About dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate
dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate (PubChem CID 139119627) has the molecular formula C53H41BCl2FeN6O2
and a molecular weight of 931.51 g/mol. Its IUPAC name is dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate.
Molecular Properties
| Compound Name | dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate |
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| PubChem CID | 139119627 |
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| Molecular Formula | C53H41BCl2FeN6O2 |
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| Molecular Weight | 931.51 g/mol |
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| Exact Mass | 930.21 |
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| IUPAC Name | dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate |
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| SMILES | ClCCl.O=C([O-])c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1 |
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| InChI | InChI=1S/C45H34BN6.C7H6O2.CH2Cl2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;8-7(9)6-4-2-1-3-5-6;2-1-3;/h1-33,46H;1-5H,(H,8,9);1H2;/q-1;;;+2/p-1 |
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| InChIKey | DGWMLDJHNYJJJO-UHFFFAOYSA-M |
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| XLogP | 11.41 |
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| TPSA | 93.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 931.51 |
| LogP ≤ 5 | 11.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate?
The IUPAC name of dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate (CID 139119627) is dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate.
What is the SMILES notation for dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate?
The canonical SMILES for dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate is ClCCl.O=C([O-])c1ccccc1.[Fe+2].c1ccc(-c2cc(-c3ccccc3)n([BH-](n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate?
The InChIKey is DGWMLDJHNYJJJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34BN6.C7H6O2.CH2Cl2.Fe/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36;8-7(9)6-4-2-1-3-5-6;2-1-3;/h1-33,46H;1-5H,(H,8,9);1H2;/q-1;;;+2/p-1.
What are the key properties of dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate?
dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate has a molecular weight of 931.51 g/mol, XLogP of 11.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide;benzoate is sourced from PubChem (CID 139119627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).