bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate

C62H51BF6O5P2 — CID 139734350

IUPACbis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
SMILESCC(=O)c1cccc(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2cccc(C(C)=O)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C62H51BF6O5P2/c1-46(70)50-25-21-23-48(39-50)44-75(55-27-9-3-10-28-55,56-29-11-4-12-30-56,57-31-13-5-14-32-57)73-63(72-54-42-52(61(64,65)66)41-53(43-54)62(67,68)69)74-76(58-33-15-6-16-34-58,59-35-17-7-18-36-59,60-37-19-8-20-38-60)45-49-24-22-26-51(40-49)47(2)71/h3-43H,44-45H2,1-2H3
InChIKeyLFXIWMKWVFBJLR-UHFFFAOYSA-N
MW1062.83 g/mol
LogP13.82
Rot. Bonds18

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

bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate (PubChem CID 139734350) has the molecular formula C62H51BF6O5P2 and a molecular weight of 1062.83 g/mol. Its IUPAC name is bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate.

Molecular Properties

Compound Namebis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
PubChem CID139734350
Molecular FormulaC62H51BF6O5P2
Molecular Weight1062.83 g/mol
Exact Mass1062.32
IUPAC Namebis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
SMILESCC(=O)c1cccc(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2cccc(C(C)=O)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C62H51BF6O5P2/c1-46(70)50-25-21-23-48(39-50)44-75(55-27-9-3-10-28-55,56-29-11-4-12-30-56,57-31-13-5-14-32-57)73-63(72-54-42-52(61(64,65)66)41-53(43-54)62(67,68)69)74-76(58-33-15-6-16-34-58,59-35-17-7-18-36-59,60-37-19-8-20-38-60)45-49-24-22-26-51(40-49)47(2)71/h3-43H,44-45H2,1-2H3
InChIKeyLFXIWMKWVFBJLR-UHFFFAOYSA-N
XLogP13.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.83
LogP ≤ 513.82
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

[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
CID 139734356
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734737
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734354
[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734545
[3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate
CID 139734280
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734331
dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate
CID 139734812
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312
dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate
CID 139734911
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734862
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424

Frequently Asked Questions

What is the IUPAC name of bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The IUPAC name of bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate (CID 139734350) is bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate.
What is the SMILES notation for bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The canonical SMILES for bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate is CC(=O)c1cccc(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2cccc(C(C)=O)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The InChIKey is LFXIWMKWVFBJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BF6O5P2/c1-46(70)50-25-21-23-48(39-50)44-75(55-27-9-3-10-28-55,56-29-11-4-12-30-56,57-31-13-5-14-32-57)73-63(72-54-42-52(61(64,65)66)41-53(43-54)62(67,68)69)74-76(58-33-15-6-16-34-58,59-35-17-7-18-36-59,60-37-19-8-20-38-60)45-49-24-22-26-51(40-49)47(2)71/h3-43H,44-45H2,1-2H3.
What are the key properties of bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate has a molecular weight of 1062.83 g/mol, XLogP of 13.82, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate is sourced from PubChem (CID 139734350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).