About [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734231) has the molecular formula C60H45BBr2F6O5P2
and a molecular weight of 1192.57 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.
Molecular Properties
| Compound Name | [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate |
|---|
| PubChem CID | 139734231 |
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| Molecular Formula | C60H45BBr2F6O5P2 |
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| Molecular Weight | 1192.57 g/mol |
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| Exact Mass | 1190.11 |
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| IUPAC Name | [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate |
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| SMILES | O=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(Br)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 |
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| InChI | InChI=1S/C60H45BBr2F6O5P2/c62-48-35-31-44(32-36-48)57(70)42-75(51-19-7-1-8-20-51,52-21-9-2-10-22-52,53-23-11-3-12-24-53)73-61(72-50-40-46(59(64,65)66)39-47(41-50)60(67,68)69)74-76(54-25-13-4-14-26-54,55-27-15-5-16-28-55,56-29-17-6-18-30-56)43-58(71)45-33-37-49(63)38-34-45/h1-41H,42-43H2 |
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| InChIKey | CKZUBWJITXUZDL-UHFFFAOYSA-N |
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| XLogP | 14.30 |
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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 | 76 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1192.57 |
| LogP ≤ 5 | 14.30 |
| 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[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734231) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is O=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(Br)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The InChIKey is CKZUBWJITXUZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45BBr2F6O5P2/c62-48-35-31-44(32-36-48)57(70)42-75(51-19-7-1-8-20-51,52-21-9-2-10-22-52,53-23-11-3-12-24-53)73-61(72-50-40-46(59(64,65)66)39-47(41-50)60(67,68)69)74-76(54-25-13-4-14-26-54,55-27-15-5-16-28-55,56-29-17-6-18-30-56)43-58(71)45-33-37-49(63)38-34-45/h1-41H,42-43H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1192.57 g/mol, XLogP of 14.30, 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[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).