About N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline (PubChem CID 142414401) has the molecular formula C50H72NPS2
and a molecular weight of 782.24 g/mol. Its IUPAC name is N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline.
Molecular Properties
| Compound Name | N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline |
|---|
| PubChem CID | 142414401 |
|---|
| Molecular Formula | C50H72NPS2 |
|---|
| Molecular Weight | 782.24 g/mol |
|---|
| Exact Mass | 781.48 |
|---|
| IUPAC Name | N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline |
|---|
| SMILES | CCCCCCCCCCSP(SCCCCCCCCCC)N(c1ccc(C(C)(C)c2ccccc2)cc1)c1ccc(C(C)(C)c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C50H72NPS2/c1-7-9-11-13-15-17-19-27-41-53-52(54-42-28-20-18-16-14-12-10-8-2)51(47-37-33-45(34-38-47)49(3,4)43-29-23-21-24-30-43)48-39-35-46(36-40-48)50(5,6)44-31-25-22-26-32-44/h21-26,29-40H,7-20,27-28,41-42H2,1-6H3 |
|---|
| InChIKey | PKYYVIVXTDTVPX-UHFFFAOYSA-N |
|---|
| XLogP | 17.45 |
|---|
| TPSA | 3.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 27 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 782.24 |
| LogP ≤ 5 | 17.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline?
The IUPAC name of N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline (CID 142414401) is N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline.
What is the SMILES notation for N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline?
The canonical SMILES for N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline is CCCCCCCCCCSP(SCCCCCCCCCC)N(c1ccc(C(C)(C)c2ccccc2)cc1)c1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline?
The InChIKey is PKYYVIVXTDTVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72NPS2/c1-7-9-11-13-15-17-19-27-41-53-52(54-42-28-20-18-16-14-12-10-8-2)51(47-37-33-45(34-38-47)49(3,4)43-29-23-21-24-30-43)48-39-35-46(36-40-48)50(5,6)44-31-25-22-26-32-44/h21-26,29-40H,7-20,27-28,41-42H2,1-6H3.
What are the key properties of N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline?
N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline has a molecular weight of 782.24 g/mol, XLogP of 17.45, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(decylsulfanyl)phosphanyl-4-(2-phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline is sourced from PubChem (CID 142414401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).