About [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate
[3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734261) has the molecular formula C60H51BF6O3P2
and a molecular weight of 1006.81 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate.
Molecular Properties
| Compound Name | [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate |
|---|
| PubChem CID | 139734261 |
|---|
| Molecular Formula | C60H51BF6O3P2 |
|---|
| Molecular Weight | 1006.81 g/mol |
|---|
| Exact Mass | 1006.33 |
|---|
| IUPAC Name | [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate |
|---|
| SMILES | Cc1ccccc1CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(Cc1ccccc1C)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
|---|
| InChI | InChI=1S/C60H51BF6O3P2/c1-46-25-21-23-27-48(46)44-71(53-29-9-3-10-30-53,54-31-11-4-12-32-54,55-33-13-5-14-34-55)69-61(68-52-42-50(59(62,63)64)41-51(43-52)60(65,66)67)70-72(56-35-15-6-16-36-56,57-37-17-7-18-38-57,58-39-19-8-20-40-58)45-49-28-24-22-26-47(49)2/h3-43H,44-45H2,1-2H3 |
|---|
| InChIKey | FBVYMCBIUSFKHP-UHFFFAOYSA-N |
|---|
| XLogP | 14.03 |
|---|
| TPSA | 27.69 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 72 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1006.81 |
| LogP ≤ 5 | 14.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate 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 [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate (CID 139734261) is [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate is Cc1ccccc1CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(Cc1ccccc1C)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate?
The InChIKey is FBVYMCBIUSFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51BF6O3P2/c1-46-25-21-23-27-48(46)44-71(53-29-9-3-10-30-53,54-31-11-4-12-32-54,55-33-13-5-14-34-55)69-61(68-52-42-50(59(62,63)64)41-51(43-52)60(65,66)67)70-72(56-35-15-6-16-36-56,57-37-17-7-18-38-57,58-39-19-8-20-40-58)45-49-28-24-22-26-47(49)2/h3-43H,44-45H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1006.81 g/mol, XLogP of 14.03, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).