About [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate (PubChem CID 139734612) has the molecular formula C64H47BF6O5P2
and a molecular weight of 1082.82 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate.
Molecular Properties
| Compound Name | [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate |
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| PubChem CID | 139734612 |
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| Molecular Formula | C64H47BF6O5P2 |
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| Molecular Weight | 1082.82 g/mol |
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| Exact Mass | 1082.29 |
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| IUPAC Name | [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate |
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| SMILES | FC(F)(F)c1cc(OB(OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C64H47BF6O5P2/c66-63(67,68)50-45-51(64(69,70)71)47-52(46-50)72-65(75-77(53-29-7-1-8-30-53,54-31-9-2-10-32-54,55-33-11-3-12-34-55)73-61-43-23-27-48-25-19-21-41-59(48)61)76-78(56-35-13-4-14-36-56,57-37-15-5-16-38-57,58-39-17-6-18-40-58)74-62-44-24-28-49-26-20-22-42-60(49)62/h1-47H |
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| InChIKey | RXKSBNDXCUBEMT-UHFFFAOYSA-N |
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| XLogP | 15.31 |
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| TPSA | 46.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 78 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1082.82 |
| LogP ≤ 5 | 15.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate (CID 139734612) is [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate is FC(F)(F)c1cc(OB(OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)OP(Oc2cccc3ccccc23)(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
The InChIKey is RXKSBNDXCUBEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47BF6O5P2/c66-63(67,68)50-45-51(64(69,70)71)47-52(46-50)72-65(75-77(53-29-7-1-8-30-53,54-31-9-2-10-32-54,55-33-11-3-12-34-55)73-61-43-23-27-48-25-19-21-41-59(48)61)76-78(56-35-13-4-14-36-56,57-37-15-5-16-38-57,58-39-17-6-18-40-58)74-62-44-24-28-49-26-20-22-42-60(49)62/h1-47H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate has a molecular weight of 1082.82 g/mol, XLogP of 15.31, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate is sourced from PubChem (CID 139734612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).