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

C62H51BF6O7P2S2 — CID 139734354

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

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734354) has the molecular formula C62H51BF6O7P2S2 and a molecular weight of 1158.96 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
• PubChem CID: 139734354
• Molecular Formula: C62H51BF6O7P2S2
• Molecular Weight: 1158.96 g/mol
• Exact Mass: 1158.25
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
• SMILES: CS(=O)c1cccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2cccc(S(C)=O)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C62H51BF6O7P2S2/c1-79(72)57-37-21-23-46(39-57)59(70)44-77(51-25-9-3-10-26-51,52-27-11-4-12-28-52,53-29-13-5-14-30-53)75-63(74-50-42-48(61(64,65)66)41-49(43-50)62(67,68)69)76-78(54-31-15-6-16-32-54,55-33-17-7-18-34-55,56-35-19-8-20-36-56)45-60(71)47-24-22-38-58(40-47)80(2)73/h3-43H,44-45H2,1-2H3
• InChIKey: QJPXUQWIOYKGMJ-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.96
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734354) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is CS(=O)c1cccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2cccc(S(C)=O)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

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

The InChIKey is QJPXUQWIOYKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BF6O7P2S2/c1-79(72)57-37-21-23-46(39-57)59(70)44-77(51-25-9-3-10-26-51,52-27-11-4-12-28-52,53-29-13-5-14-30-53)75-63(74-50-42-48(61(64,65)66)41-49(43-50)62(67,68)69)76-78(54-31-15-6-16-32-54,55-33-17-7-18-34-55,56-35-19-8-20-36-56)45-60(71)47-24-22-38-58(40-47)80(2)73/h3-43H,44-45H2,1-2H3.

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

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1158.96 g/mol, XLogP of 12.25, 20 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-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).