[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate

C66H59BF6O5P2 — CID 139734545

About [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734545) has the molecular formula C66H59BF6O5P2 and a molecular weight of 1118.94 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
• PubChem CID: 139734545
• Molecular Formula: C66H59BF6O5P2
• Molecular Weight: 1118.94 g/mol
• Exact Mass: 1118.38
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
• SMILES: CCCc1ccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccc(CCC)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C66H59BF6O5P2/c1-3-23-50-37-41-52(42-38-50)63(74)48-79(57-25-11-5-12-26-57,58-27-13-6-14-28-58,59-29-15-7-16-30-59)77-67(76-56-46-54(65(68,69)70)45-55(47-56)66(71,72)73)78-80(60-31-17-8-18-32-60,61-33-19-9-20-34-61,62-35-21-10-22-36-62)49-64(75)53-43-39-51(24-4-2)40-44-53/h5-22,25-47H,3-4,23-24,48-49H2,1-2H3
• InChIKey: IKAMRLLPNPCFJG-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.94
LogP ≤ 5	14.68
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'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734545) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate is CCCc1ccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccc(CCC)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?

The InChIKey is IKAMRLLPNPCFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BF6O5P2/c1-3-23-50-37-41-52(42-38-50)63(74)48-79(57-25-11-5-12-26-57,58-27-13-6-14-28-58,59-29-15-7-16-30-59)77-67(76-56-46-54(65(68,69)70)45-55(47-56)66(71,72)73)78-80(60-31-17-8-18-32-60,61-33-19-9-20-34-61,62-35-21-10-22-36-62)49-64(75)53-43-39-51(24-4-2)40-44-53/h5-22,25-47H,3-4,23-24,48-49H2,1-2H3.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?

[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1118.94 g/mol, XLogP of 14.68, 22 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-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).