About [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium
[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium (PubChem CID 45104020) has the molecular formula C49H40N2OP2+2
and a molecular weight of 734.82 g/mol. Its IUPAC name is [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium.
Molecular Properties
| Compound Name | [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium |
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| PubChem CID | 45104020 |
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| Molecular Formula | C49H40N2OP2+2 |
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| Molecular Weight | 734.82 g/mol |
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| Exact Mass | 734.26 |
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| IUPAC Name | [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium |
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| SMILES | O=C(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1 |
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| InChI | InChI=1S/C49H40N2OP2/c52-49(41-31-27-39(28-32-41)37-53(43-17-5-1-6-18-43,44-19-7-2-8-20-44)47-25-13-15-35-50-47)42-33-29-40(30-34-42)38-54(45-21-9-3-10-22-45,46-23-11-4-12-24-46)48-26-14-16-36-51-48/h1-36H,37-38H2/q+2 |
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| InChIKey | RBYOUQASFHWCMA-UHFFFAOYSA-N |
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| XLogP | 8.70 |
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| TPSA | 42.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 734.82 |
| LogP ≤ 5 | 8.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium?
The IUPAC name of [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium (CID 45104020) is [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium.
What is the SMILES notation for [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium?
The canonical SMILES for [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium is O=C(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1.
What is the InChIKey of [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium?
The InChIKey is RBYOUQASFHWCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2OP2/c52-49(41-31-27-39(28-32-41)37-53(43-17-5-1-6-18-43,44-19-7-2-8-20-44)47-25-13-15-35-50-47)42-33-29-40(30-34-42)38-54(45-21-9-3-10-22-45,46-23-11-4-12-24-46)48-26-14-16-36-51-48/h1-36H,37-38H2/q+2.
What are the key properties of [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium?
[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium has a molecular weight of 734.82 g/mol, XLogP of 8.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium is sourced from PubChem (CID 45104020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).