[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate

C60H47BF6O7P2 — CID 139734331

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(O)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C60H47BF6O7P2/c62-59(63,64)46-39-47(60(65,66)67)41-50(40-46)72-61(73-75(51-19-7-1-8-20-51,52-21-9-2-10-22-52,53-23-11-3-12-24-53)42-57(70)44-31-35-48(68)36-32-44)74-76(54-25-13-4-14-26-54,55-27-15-5-16-28-55,56-29-17-6-18-30-56)43-58(71)45-33-37-49(69)38-34-45/h1-41,68-69H,42-43H2
InChIKeyONBYTJDOQPPPTM-UHFFFAOYSA-N
MW1066.78 g/mol
LogP12.19
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734331) has the molecular formula C60H47BF6O7P2 and a molecular weight of 1066.78 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
PubChem CID139734331
Molecular FormulaC60H47BF6O7P2
Molecular Weight1066.78 g/mol
Exact Mass1066.28
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(O)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C60H47BF6O7P2/c62-59(63,64)46-39-47(60(65,66)67)41-50(40-46)72-61(73-75(51-19-7-1-8-20-51,52-21-9-2-10-22-52,53-23-11-3-12-24-53)42-57(70)44-31-35-48(68)36-32-44)74-76(54-25-13-4-14-26-54,55-27-15-5-16-28-55,56-29-17-6-18-30-56)43-58(71)45-33-37-49(69)38-34-45/h1-41,68-69H,42-43H2
InChIKeyONBYTJDOQPPPTM-UHFFFAOYSA-N
XLogP12.19
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.78
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734545
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734862
[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
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734737
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
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[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
CID 139734356

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734331) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is O=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccc(O)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The InChIKey is ONBYTJDOQPPPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BF6O7P2/c62-59(63,64)46-39-47(60(65,66)67)41-50(40-46)72-61(73-75(51-19-7-1-8-20-51,52-21-9-2-10-22-52,53-23-11-3-12-24-53)42-57(70)44-31-35-48(68)36-32-44)74-76(54-25-13-4-14-26-54,55-27-15-5-16-28-55,56-29-17-6-18-30-56)43-58(71)45-33-37-49(69)38-34-45/h1-41,68-69H,42-43H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1066.78 g/mol, XLogP of 12.19, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).