[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate

C66H59BF6O5P2 — CID 139734259

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate
SMILESCc1ccc(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C66H59BF6O5P2/c1-46-17-29-57(30-18-46)79(58-31-19-47(2)20-32-58,59-33-21-48(3)22-34-59,44-63(74)52-13-9-7-10-14-52)77-67(76-56-42-54(65(68,69)70)41-55(43-56)66(71,72)73)78-80(60-35-23-49(4)24-36-60,61-37-25-50(5)26-38-61,62-39-27-51(6)28-40-62)45-64(75)53-15-11-8-12-16-53/h7-43H,44-45H2,1-6H3
InChIKeyURNNHRSHCPGMPL-UHFFFAOYSA-N
MW1118.94 g/mol
LogP14.63
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate (PubChem CID 139734259) has the molecular formula C66H59BF6O5P2 and a molecular weight of 1118.94 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate
PubChem CID139734259
Molecular FormulaC66H59BF6O5P2
Molecular Weight1118.94 g/mol
Exact Mass1118.38
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate
SMILESCc1ccc(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C66H59BF6O5P2/c1-46-17-29-57(30-18-46)79(58-31-19-47(2)20-32-58,59-33-21-48(3)22-34-59,44-63(74)52-13-9-7-10-14-52)77-67(76-56-42-54(65(68,69)70)41-55(43-56)66(71,72)73)78-80(60-35-23-49(4)24-36-60,61-37-25-50(5)26-38-61,62-39-27-51(6)28-40-62)45-64(75)53-15-11-8-12-16-53/h7-43H,44-45H2,1-6H3
InChIKeyURNNHRSHCPGMPL-UHFFFAOYSA-N
XLogP14.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.94
LogP ≤ 514.63
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[[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
[3,5-Bis(trifluoromethyl)phenyl] bis[(2-naphthalen-1-yl-2-oxoethyl)-triphenyl-lambda5-phosphanyl] borate
CID 139734278

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate (CID 139734259) is [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate is Cc1ccc(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate?
The InChIKey is URNNHRSHCPGMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BF6O5P2/c1-46-17-29-57(30-18-46)79(58-31-19-47(2)20-32-58,59-33-21-48(3)22-34-59,44-63(74)52-13-9-7-10-14-52)77-67(76-56-42-54(65(68,69)70)41-55(43-56)66(71,72)73)78-80(60-35-23-49(4)24-36-60,61-37-25-50(5)26-38-61,62-39-27-51(6)28-40-62)45-64(75)53-15-11-8-12-16-53/h7-43H,44-45H2,1-6H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate has a molecular weight of 1118.94 g/mol, XLogP of 14.63, 18 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[tris(4-methylphenyl)-phenacyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).