tris[butyl(triphenyl)-λ5-phosphanyl] borate

C66H72BO3P3 — CID 141029383

IUPACtris[butyl(triphenyl)-λ5-phosphanyl] borate
SMILESCCCCP(OB(OP(CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1)OP(CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H72BO3P3/c1-4-7-55-71(58-37-19-10-20-38-58,59-39-21-11-22-40-59,60-41-23-12-24-42-60)68-67(69-72(56-8-5-2,61-43-25-13-26-44-61,62-45-27-14-28-46-62)63-47-29-15-30-48-63)70-73(57-9-6-3,64-49-31-16-32-50-64,65-51-33-17-34-52-65)66-53-35-18-36-54-66/h10-54H,4-9,55-57H2,1-3H3
InChIKeyJYFHFPKLZZHCIG-UHFFFAOYSA-N
MW1017.03 g/mol
LogP13.76
Rot. Bonds24

About tris[butyl(triphenyl)-λ5-phosphanyl] borate

tris[butyl(triphenyl)-λ5-phosphanyl] borate (PubChem CID 141029383) has the molecular formula C66H72BO3P3 and a molecular weight of 1017.03 g/mol. Its IUPAC name is tris[butyl(triphenyl)-λ5-phosphanyl] borate.

Molecular Properties

Compound Nametris[butyl(triphenyl)-λ5-phosphanyl] borate
PubChem CID141029383
Molecular FormulaC66H72BO3P3
Molecular Weight1017.03 g/mol
Exact Mass1016.48
IUPAC Nametris[butyl(triphenyl)-λ5-phosphanyl] borate
SMILESCCCCP(OB(OP(CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1)OP(CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C66H72BO3P3/c1-4-7-55-71(58-37-19-10-20-38-58,59-39-21-11-22-40-59,60-41-23-12-24-42-60)68-67(69-72(56-8-5-2,61-43-25-13-26-44-61,62-45-27-14-28-46-62)63-47-29-15-30-48-63)70-73(57-9-6-3,64-49-31-16-32-50-64,65-51-33-17-34-52-65)66-53-35-18-36-54-66/h10-54H,4-9,55-57H2,1-3H3
InChIKeyJYFHFPKLZZHCIG-UHFFFAOYSA-N
XLogP13.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.03
LogP ≤ 513.76
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'}

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Related Compounds

[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate
CID 139932564
dibromo-butyl-diphenyl-λ5-phosphane
CID 134984074
tetrabutyl-[phenyl-(tetrabutyl-λ5-phosphanyl)oxyboranyl]oxy-λ5-phosphane
CID 141003797
trimethyl-pentyl-phenyl-λ5-phosphane
CID 141147605
[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 87299159
butyl-tris(2-methylphenoxy)-phenyl-λ5-phosphane
CID 174625067
iodo-pentadecyl-triphenyl-lambda5-phosphane
CID 15341703
chloro-dioctadecyl-diphenyl-λ5-phosphane
CID 140527769
dodecyl-trihydroxy-phenyl-λ5-phosphane
CID 57297233
iodo-octadecyl-triphenyl-λ5-phosphane
CID 140528131
bromo-decyl-triphenyl-lambda5-phosphane
CID 13370783
chloro-didodecyl-diphenyl-λ5-phosphane
CID 140527781

Frequently Asked Questions

What is the IUPAC name of tris[butyl(triphenyl)-λ5-phosphanyl] borate?
The IUPAC name of tris[butyl(triphenyl)-λ5-phosphanyl] borate (CID 141029383) is tris[butyl(triphenyl)-λ5-phosphanyl] borate.
What is the SMILES notation for tris[butyl(triphenyl)-λ5-phosphanyl] borate?
The canonical SMILES for tris[butyl(triphenyl)-λ5-phosphanyl] borate is CCCCP(OB(OP(CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1)OP(CCCC)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tris[butyl(triphenyl)-λ5-phosphanyl] borate?
The InChIKey is JYFHFPKLZZHCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72BO3P3/c1-4-7-55-71(58-37-19-10-20-38-58,59-39-21-11-22-40-59,60-41-23-12-24-42-60)68-67(69-72(56-8-5-2,61-43-25-13-26-44-61,62-45-27-14-28-46-62)63-47-29-15-30-48-63)70-73(57-9-6-3,64-49-31-16-32-50-64,65-51-33-17-34-52-65)66-53-35-18-36-54-66/h10-54H,4-9,55-57H2,1-3H3.
What are the key properties of tris[butyl(triphenyl)-λ5-phosphanyl] borate?
tris[butyl(triphenyl)-λ5-phosphanyl] borate has a molecular weight of 1017.03 g/mol, XLogP of 13.76, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[butyl(triphenyl)-λ5-phosphanyl] borate is sourced from PubChem (CID 141029383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).