About 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane
1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane (PubChem CID 90209562) has the molecular formula C40H38N3O6P3
and a molecular weight of 749.68 g/mol. Its IUPAC name is 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane.
Molecular Properties
| Compound Name | 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane |
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| PubChem CID | 90209562 |
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| Molecular Formula | C40H38N3O6P3 |
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| Molecular Weight | 749.68 g/mol |
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| Exact Mass | 749.20 |
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| IUPAC Name | 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane |
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| SMILES | [H]N=P(N=P(Oc1ccccc1)(Oc1ccccc1)C(C)N=[P@]1(Oc2ccccc2)CC1Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 |
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| InChI | InChI=1S/C40H38N3O6P3/c1-33(42-50(45-35-22-10-3-11-23-35)32-40(50)44-34-20-8-2-9-21-34)51(46-36-24-12-4-13-25-36,47-37-26-14-5-15-27-37)43-52(41,48-38-28-16-6-17-29-38)49-39-30-18-7-19-31-39/h2-31,33,40-41H,32H2,1H3/t33?,40?,50-/m0/s1 |
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| InChIKey | VBQIWHOPWNSJDD-PPFWKZCDSA-N |
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| XLogP | 12.82 |
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| TPSA | 103.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 749.68 |
| LogP ≤ 5 | 12.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane?
The IUPAC name of 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane (CID 90209562) is 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane.
What is the SMILES notation for 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane?
The canonical SMILES for 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane is [H]N=P(N=P(Oc1ccccc1)(Oc1ccccc1)C(C)N=[P@]1(Oc2ccccc2)CC1Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane?
The InChIKey is VBQIWHOPWNSJDD-PPFWKZCDSA-N. The full InChI is InChI=1S/C40H38N3O6P3/c1-33(42-50(45-35-22-10-3-11-23-35)32-40(50)44-34-20-8-2-9-21-34)51(46-36-24-12-4-13-25-36,47-37-26-14-5-15-27-37)43-52(41,48-38-28-16-6-17-29-38)49-39-30-18-7-19-31-39/h2-31,33,40-41H,32H2,1H3/t33?,40?,50-/m0/s1.
What are the key properties of 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane?
1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane has a molecular weight of 749.68 g/mol, XLogP of 12.82, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1,2-diphenoxy-1λ5-phosphiran-1-ylidene]amino]ethyl-diphenoxyphosphinimylimino-diphenoxy-λ5-phosphane is sourced from PubChem (CID 90209562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).