[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate

C96H119BF6O7P2 — CID 139734862

About [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734862) has the molecular formula C96H119BF6O7P2 and a molecular weight of 1571.75 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
• PubChem CID: 139734862
• Molecular Formula: C96H119BF6O7P2
• Molecular Weight: 1571.75 g/mol
• Exact Mass: 1570.84
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C96H119BF6O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51-73-106-84-69-65-80(66-70-84)93(104)78-111(87-53-39-33-40-54-87,88-55-41-34-42-56-88,89-57-43-35-44-58-89)109-97(108-86-76-82(95(98,99)100)75-83(77-86)96(101,102)103)110-112(90-59-45-36-46-60-90,91-61-47-37-48-62-91,92-63-49-38-50-64-92)79-94(105)81-67-71-85(72-68-81)107-74-52-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-50,53-72,75-77H,3-32,51-52,73-74,78-79H2,1-2H3
• InChIKey: DGNYVWVJAKTCNC-UHFFFAOYSA-N
• XLogP: 26.06
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1571.75
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734862) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is DGNYVWVJAKTCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H119BF6O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51-73-106-84-69-65-80(66-70-84)93(104)78-111(87-53-39-33-40-54-87,88-55-41-34-42-56-88,89-57-43-35-44-58-89)109-97(108-86-76-82(95(98,99)100)75-83(77-86)96(101,102)103)110-112(90-59-45-36-46-60-90,91-61-47-37-48-62-91,92-63-49-38-50-64-92)79-94(105)81-67-71-85(72-68-81)107-74-52-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-50,53-72,75-77H,3-32,51-52,73-74,78-79H2,1-2H3.

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

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1571.75 g/mol, XLogP of 26.06, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).