[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate

C64H59BF6O3P2 — CID 139734356

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
SMILESCCCc1ccc(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2ccc(CCC)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C64H59BF6O3P2/c1-3-23-50-37-41-52(42-38-50)48-75(57-25-11-5-12-26-57,58-27-13-6-14-28-58,59-29-15-7-16-30-59)73-65(72-56-46-54(63(66,67)68)45-55(47-56)64(69,70)71)74-76(60-31-17-8-18-32-60,61-33-19-9-20-34-61,62-35-21-10-22-36-62)49-53-43-39-51(24-4-2)40-44-53/h5-22,25-47H,3-4,23-24,48-49H2,1-2H3
InChIKeyVPGUDPJQOHVDBU-UHFFFAOYSA-N
MW1062.92 g/mol
LogP15.32
Rot. Bonds20

About [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate (PubChem CID 139734356) has the molecular formula C64H59BF6O3P2 and a molecular weight of 1062.92 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
PubChem CID139734356
Molecular FormulaC64H59BF6O3P2
Molecular Weight1062.92 g/mol
Exact Mass1062.39
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
SMILESCCCc1ccc(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2ccc(CCC)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C64H59BF6O3P2/c1-3-23-50-37-41-52(42-38-50)48-75(57-25-11-5-12-26-57,58-27-13-6-14-28-58,59-29-15-7-16-30-59)73-65(72-56-46-54(63(66,67)68)45-55(47-56)64(69,70)71)74-76(60-31-17-8-18-32-60,61-33-19-9-20-34-61,62-35-21-10-22-36-62)49-53-43-39-51(24-4-2)40-44-53/h5-22,25-47H,3-4,23-24,48-49H2,1-2H3
InChIKeyVPGUDPJQOHVDBU-UHFFFAOYSA-N
XLogP15.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.92
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate
CID 139734280
bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734350
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734737
[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[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734862
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-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734354
[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
CID 139734612
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312
[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 [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate (CID 139734356) is [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate is CCCc1ccc(CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(Cc2ccc(CCC)cc2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate?
The InChIKey is VPGUDPJQOHVDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59BF6O3P2/c1-3-23-50-37-41-52(42-38-50)48-75(57-25-11-5-12-26-57,58-27-13-6-14-28-58,59-29-15-7-16-30-59)73-65(72-56-46-54(63(66,67)68)45-55(47-56)64(69,70)71)74-76(60-31-17-8-18-32-60,61-33-19-9-20-34-61,62-35-21-10-22-36-62)49-53-43-39-51(24-4-2)40-44-53/h5-22,25-47H,3-4,23-24,48-49H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate has a molecular weight of 1062.92 g/mol, XLogP of 15.32, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate is sourced from PubChem (CID 139734356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).