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

C72H55BF6O5P2 — CID 139734737

IUPACbis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
SMILESO=C(c1ccccc1)c1ccccc1CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(Cc1ccccc1C(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H55BF6O5P2/c74-71(75,76)58-49-59(72(77,78)79)51-60(50-58)82-73(83-85(61-35-13-3-14-36-61,62-37-15-4-16-38-62,63-39-17-5-18-40-63)52-56-33-25-27-47-67(56)69(80)54-29-9-1-10-30-54)84-86(64-41-19-6-20-42-64,65-43-21-7-22-44-65,66-45-23-8-24-46-66)53-57-34-26-28-48-68(57)70(81)55-31-11-2-12-32-55/h1-51H,52-53H2
InChIKeyFKUZFXKJUMZZII-UHFFFAOYSA-N
MW1186.98 g/mol
LogP15.87
Rot. Bonds20

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

bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate (PubChem CID 139734737) has the molecular formula C72H55BF6O5P2 and a molecular weight of 1186.98 g/mol. Its IUPAC name is bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate.

Molecular Properties

Compound Namebis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
PubChem CID139734737
Molecular FormulaC72H55BF6O5P2
Molecular Weight1186.98 g/mol
Exact Mass1186.35
IUPAC Namebis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
SMILESO=C(c1ccccc1)c1ccccc1CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(Cc1ccccc1C(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H55BF6O5P2/c74-71(75,76)58-49-59(72(77,78)79)51-60(50-58)82-73(83-85(61-35-13-3-14-36-61,62-37-15-4-16-38-62,63-39-17-5-18-40-63)52-56-33-25-27-47-67(56)69(80)54-29-9-1-10-30-54)84-86(64-41-19-6-20-42-64,65-43-21-7-22-44-65,66-45-23-8-24-46-66)53-57-34-26-28-48-68(57)70(81)55-31-11-2-12-32-55/h1-51H,52-53H2
InChIKeyFKUZFXKJUMZZII-UHFFFAOYSA-N
XLogP15.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.98
LogP ≤ 515.87
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

bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734350
[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
[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-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
CID 139734356
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734354
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
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[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758

Frequently Asked Questions

What is the IUPAC name of bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The IUPAC name of bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate (CID 139734737) is bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate.
What is the SMILES notation for bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The canonical SMILES for bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate is O=C(c1ccccc1)c1ccccc1CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(Cc1ccccc1C(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
The InChIKey is FKUZFXKJUMZZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H55BF6O5P2/c74-71(75,76)58-49-59(72(77,78)79)51-60(50-58)82-73(83-85(61-35-13-3-14-36-61,62-37-15-4-16-38-62,63-39-17-5-18-40-63)52-56-33-25-27-47-67(56)69(80)54-29-9-1-10-30-54)84-86(64-41-19-6-20-42-64,65-43-21-7-22-44-65,66-45-23-8-24-46-66)53-57-34-26-28-48-68(57)70(81)55-31-11-2-12-32-55/h1-51H,52-53H2.
What are the key properties of bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate?
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate has a molecular weight of 1186.98 g/mol, XLogP of 15.87, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate is sourced from PubChem (CID 139734737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).