About [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate
[3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate (PubChem CID 139734210) has the molecular formula C42H59BF6O5P2
and a molecular weight of 830.68 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate.
Molecular Properties
| Compound Name | [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate |
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| PubChem CID | 139734210 |
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| Molecular Formula | C42H59BF6O5P2 |
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| Molecular Weight | 830.68 g/mol |
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| Exact Mass | 830.38 |
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| IUPAC Name | [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate |
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| SMILES | CC(C)P(CC(=O)c1ccccc1)(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccccc1)(C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C |
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| InChI | InChI=1S/C42H59BF6O5P2/c1-28(2)55(29(3)4,30(5)6,26-39(50)34-19-15-13-16-20-34)53-43(52-38-24-36(41(44,45)46)23-37(25-38)42(47,48)49)54-56(31(7)8,32(9)10,33(11)12)27-40(51)35-21-17-14-18-22-35/h13-25,28-33H,26-27H2,1-12H3 |
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| InChIKey | LDGHRWQUXSRISF-UHFFFAOYSA-N |
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| XLogP | 13.27 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 830.68 |
| LogP ≤ 5 | 13.27 |
| 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[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate (CID 139734210) is [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate is CC(C)P(CC(=O)c1ccccc1)(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccccc1)(C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate?
The InChIKey is LDGHRWQUXSRISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59BF6O5P2/c1-28(2)55(29(3)4,30(5)6,26-39(50)34-19-15-13-16-20-34)53-43(52-38-24-36(41(44,45)46)23-37(25-38)42(47,48)49)54-56(31(7)8,32(9)10,33(11)12)27-40(51)35-21-17-14-18-22-35/h13-25,28-33H,26-27H2,1-12H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate has a molecular weight of 830.68 g/mol, XLogP of 13.27, 18 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[phenacyl-tri(propan-2-yl)-λ5-phosphanyl] borate is sourced from PubChem (CID 139734210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).