About 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane
2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane (PubChem CID 142045828) has the molecular formula C40H38Cl2O2P2
and a molecular weight of 683.60 g/mol. Its IUPAC name is 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane.
Molecular Properties
| Compound Name | 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane |
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| PubChem CID | 142045828 |
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| Molecular Formula | C40H38Cl2O2P2 |
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| Molecular Weight | 683.60 g/mol |
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| Exact Mass | 682.17 |
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| IUPAC Name | 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane |
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| SMILES | CCC(C)(POc1ccc2ccccc2c1-c1c(OPC(C)(CC)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C40H38Cl2O2P2/c1-5-39(3,29-17-21-31(41)22-18-29)45-43-35-25-15-27-11-7-9-13-33(27)37(35)38-34-14-10-8-12-28(34)16-26-36(38)44-46-40(4,6-2)30-19-23-32(42)24-20-30/h7-26,45-46H,5-6H2,1-4H3 |
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| InChIKey | OKSZUTUFSUZNBB-UHFFFAOYSA-N |
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| XLogP | 13.56 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 683.60 |
| LogP ≤ 5 | 13.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane?
The IUPAC name of 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane (CID 142045828) is 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane.
What is the SMILES notation for 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane?
The canonical SMILES for 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane is CCC(C)(POc1ccc2ccccc2c1-c1c(OPC(C)(CC)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane?
The InChIKey is OKSZUTUFSUZNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl2O2P2/c1-5-39(3,29-17-21-31(41)22-18-29)45-43-35-25-15-27-11-7-9-13-33(27)37(35)38-34-14-10-8-12-28(34)16-26-36(38)44-46-40(4,6-2)30-19-23-32(42)24-20-30/h7-26,45-46H,5-6H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane?
2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane has a molecular weight of 683.60 g/mol, XLogP of 13.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)butan-2-yl-[1-[2-[2-(4-chlorophenyl)butan-2-ylphosphanyloxy]naphthalen-1-yl]naphthalen-2-yl]oxyphosphane is sourced from PubChem (CID 142045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).