About [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane
[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane (PubChem CID 98160875) has the molecular formula C22H21Cl4NO2P2
and a molecular weight of 535.18 g/mol. Its IUPAC name is [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane.
Molecular Properties
| Compound Name | [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane |
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| PubChem CID | 98160875 |
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| Molecular Formula | C22H21Cl4NO2P2 |
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| Molecular Weight | 535.18 g/mol |
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| Exact Mass | 532.98 |
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| IUPAC Name | [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane |
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| SMILES | CC(C)(O[P@](=O)(Cl)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl |
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| InChI | InChI=1S/C22H21Cl4NO2P2/c1-21(2,22(23,24)25)29-31(26,28)27-30(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3/t31-/m1/s1 |
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| InChIKey | ZKUJQVGFURVFPU-WJOKGBTCSA-N |
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| XLogP | 7.68 |
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| TPSA | 38.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.18 |
| LogP ≤ 5 | 7.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
The IUPAC name of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane (CID 98160875) is [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane.
What is the SMILES notation for [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
The canonical SMILES for [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane is CC(C)(O[P@](=O)(Cl)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
The InChIKey is ZKUJQVGFURVFPU-WJOKGBTCSA-N. The full InChI is InChI=1S/C22H21Cl4NO2P2/c1-21(2,22(23,24)25)29-31(26,28)27-30(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3/t31-/m1/s1.
What are the key properties of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane has a molecular weight of 535.18 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane is sourced from PubChem (CID 98160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).