[3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate

C58H37BF16O3P2 — CID 139734280

About [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734280) has the molecular formula C58H37BF16O3P2 and a molecular weight of 1158.66 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate
• PubChem CID: 139734280
• Molecular Formula: C58H37BF16O3P2
• Molecular Weight: 1158.66 g/mol
• Exact Mass: 1158.21
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate
• SMILES: Fc1c(F)c(F)c(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1F
• InChI: InChI=1S/C58H37BF16O3P2/c60-47-45(48(61)52(65)55(68)51(47)64)34-79(39-19-7-1-8-20-39,40-21-9-2-10-22-40,41-23-11-3-12-24-41)77-59(76-38-32-36(57(70,71)72)31-37(33-38)58(73,74)75)78-80(42-25-13-4-14-26-42,43-27-15-5-16-28-43,44-29-17-6-18-30-44)35-46-49(62)53(66)56(69)54(67)50(46)63/h1-33H,34-35H2
• InChIKey: LTROIFPULXHCRA-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.66
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate (CID 139734280) is [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate is Fc1c(F)c(F)c(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1F.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate?

The InChIKey is LTROIFPULXHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37BF16O3P2/c60-47-45(48(61)52(65)55(68)51(47)64)34-79(39-19-7-1-8-20-39,40-21-9-2-10-22-40,41-23-11-3-12-24-41)77-59(76-38-32-36(57(70,71)72)31-37(33-38)58(73,74)75)78-80(42-25-13-4-14-26-42,43-27-15-5-16-28-43,44-29-17-6-18-30-44)35-46-49(62)53(66)56(69)54(67)50(46)63/h1-33H,34-35H2.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate?

[3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1158.66 g/mol, XLogP of 14.80, 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[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).