About [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium
[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium (PubChem CID 6390562) has the molecular formula C57H50OP2+2
and a molecular weight of 812.97 g/mol. Its IUPAC name is [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium.
Molecular Properties
| Compound Name | [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium |
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| PubChem CID | 6390562 |
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| Molecular Formula | C57H50OP2+2 |
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| Molecular Weight | 812.97 g/mol |
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| Exact Mass | 812.33 |
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| IUPAC Name | [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium |
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| SMILES | O=C(C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C57H50OP2/c58-51(43-49(41-47-25-9-1-10-26-47)45-59(52-29-13-3-14-30-52,53-31-15-4-16-32-53)54-33-17-5-18-34-54)44-50(42-48-27-11-2-12-28-48)46-60(55-35-19-6-20-36-55,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-42H,43-46H2/q+2/b49-41+,50-42+ |
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| InChIKey | TZPYVXIPRUHANZ-NTHXEYRTSA-N |
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| XLogP | 11.49 |
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| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 812.97 |
| LogP ≤ 5 | 11.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
The IUPAC name of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium (CID 6390562) is [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
The canonical SMILES for [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium is O=C(C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C/C(=C\c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
The InChIKey is TZPYVXIPRUHANZ-NTHXEYRTSA-N. The full InChI is InChI=1S/C57H50OP2/c58-51(43-49(41-47-25-9-1-10-26-47)45-59(52-29-13-3-14-30-52,53-31-15-4-16-32-53)54-33-17-5-18-34-54)44-50(42-48-27-11-2-12-28-48)46-60(55-35-19-6-20-36-55,56-37-21-7-22-38-56)57-39-23-8-24-40-57/h1-42H,43-46H2/q+2/b49-41+,50-42+.
What are the key properties of [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium?
[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium has a molecular weight of 812.97 g/mol, XLogP of 11.49, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium is sourced from PubChem (CID 6390562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).