[3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate

C50H43BF6O5P2 — CID 139734296

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate
SMILESCP(CC(=O)c1ccccc1)(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(C)(CC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H43BF6O5P2/c1-63(43-25-13-5-14-26-43,44-27-15-6-16-28-44,36-47(58)38-21-9-3-10-22-38)61-51(60-42-34-40(49(52,53)54)33-41(35-42)50(55,56)57)62-64(2,45-29-17-7-18-30-45,46-31-19-8-20-32-46)37-48(59)39-23-11-4-12-24-39/h3-35H,36-37H2,1-2H3
InChIKeyWEBNGOJQSWDERZ-UHFFFAOYSA-N
MW910.64 g/mol
LogP11.39
Rot. Bonds16

About [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate

[3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate (PubChem CID 139734296) has the molecular formula C50H43BF6O5P2 and a molecular weight of 910.64 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate
PubChem CID139734296
Molecular FormulaC50H43BF6O5P2
Molecular Weight910.64 g/mol
Exact Mass910.26
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate
SMILESCP(CC(=O)c1ccccc1)(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(C)(CC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H43BF6O5P2/c1-63(43-25-13-5-14-26-43,44-27-15-6-16-28-44,36-47(58)38-21-9-3-10-22-38)61-51(60-42-34-40(49(52,53)54)33-41(35-42)50(55,56)57)62-64(2,45-29-17-7-18-30-45,46-31-19-8-20-32-46)37-48(59)39-23-11-4-12-24-39/h3-35H,36-37H2,1-2H3
InChIKeyWEBNGOJQSWDERZ-UHFFFAOYSA-N
XLogP11.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.64
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 102289183
[3,5-Bis(trifluoromethyl)phenyl] bis[phenacyl-tri(propan-2-yl)-lambda5-phosphanyl] borate
CID 139734210
[3,5-Bis(trifluoromethyl)phenyl] bis[trimethyl(phenacyl)-lambda5-phosphanyl] borate
CID 139734211
[3,5-Bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-lambda5-phosphanyl) borate
CID 139734214
[3,5-Bis(trifluoromethyl)phenyl] bis[[2-(4-bromophenyl)-2-oxoethyl]-triphenyl-lambda5-phosphanyl] borate
CID 139734231
Propan-2-yl 4-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[[2-oxo-2-(4-propan-2-yloxycarbonylphenyl)ethyl]-triphenyl-lambda5-phosphanyl]oxyboranyl]oxy-triphenyl-lambda5-phosphanyl]acetyl]benzoate
CID 139734248
[3,5-Bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-lambda5-phosphanyl] borate
CID 139734259
[3,5-Bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-lambda5-phosphanyl] borate
CID 139734260
[3,5-Bis(trifluoromethyl)phenyl] bis[(2-methylphenyl)methyl-triphenyl-lambda5-phosphanyl] borate
CID 139734261
[3,5-Bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-lambda5-phosphanyl] borate
CID 139734269
Bis[[2-(4-benzoylphenyl)-2-oxoethyl]-triphenyl-lambda5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734270
[3,5-Bis(trifluoromethyl)phenyl] bis[tris(hydroxymethyl)-phenacyl-lambda5-phosphanyl] borate
CID 139734271

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate (CID 139734296) is [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate is CP(CC(=O)c1ccccc1)(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(C)(CC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate?
The InChIKey is WEBNGOJQSWDERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43BF6O5P2/c1-63(43-25-13-5-14-26-43,44-27-15-6-16-28-44,36-47(58)38-21-9-3-10-22-38)61-51(60-42-34-40(49(52,53)54)33-41(35-42)50(55,56)57)62-64(2,45-29-17-7-18-30-45,46-31-19-8-20-32-46)37-48(59)39-23-11-4-12-24-39/h3-35H,36-37H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate?
[3,5-bis(trifluoromethyl)phenyl] bis(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate has a molecular weight of 910.64 g/mol, XLogP of 11.39, 16 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(methyl-phenacyl-diphenyl-λ5-phosphanyl) borate is sourced from PubChem (CID 139734296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).