About N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine
N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine (PubChem CID 175158397) has the molecular formula C48H46NO3P
and a molecular weight of 715.87 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine.
Molecular Properties
| Compound Name | N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine |
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| PubChem CID | 175158397 |
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| Molecular Formula | C48H46NO3P |
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| Molecular Weight | 715.87 g/mol |
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| Exact Mass | 715.32 |
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| IUPAC Name | N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine |
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| SMILES | COc1cccc([P@@](=O)(c2cc(OC)ccc2-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc23)N(C(C)C)C(C)C)c1 |
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| InChI | InChI=1S/C48H46NO3P/c1-33(2)49(34(3)4)53(50,40-26-18-25-38(31-40)51-5)44-32-39(52-6)29-30-43(44)48-42-28-17-16-27-41(42)45(35-19-10-7-11-20-35)46(36-21-12-8-13-22-36)47(48)37-23-14-9-15-24-37/h7-34H,1-6H3/t53-/m1/s1 |
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| InChIKey | DNNSBHCAKNTHOR-IONAWPRUSA-N |
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| XLogP | 11.87 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 715.87 |
| LogP ≤ 5 | 11.87 |
| 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 N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine (CID 175158397) is N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine is COc1cccc([P@@](=O)(c2cc(OC)ccc2-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc23)N(C(C)C)C(C)C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine?
The InChIKey is DNNSBHCAKNTHOR-IONAWPRUSA-N. The full InChI is InChI=1S/C48H46NO3P/c1-33(2)49(34(3)4)53(50,40-26-18-25-38(31-40)51-5)44-32-39(52-6)29-30-43(44)48-42-28-17-16-27-41(42)45(35-19-10-7-11-20-35)46(36-21-12-8-13-22-36)47(48)37-23-14-9-15-24-37/h7-34H,1-6H3/t53-/m1/s1.
What are the key properties of N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine?
N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine has a molecular weight of 715.87 g/mol, XLogP of 11.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-[5-methoxy-2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 175158397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).