bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid

C56H57BO3P2 — CID 141047389

IUPACbis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid
SMILESOB(OP(Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)OP(Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C56H57BO3P2/c58-57(59-61(41-49-25-9-1-10-26-49,42-50-27-11-2-12-28-50,43-51-29-13-3-14-30-51)44-52-31-15-4-16-32-52)60-62(45-53-33-17-5-18-34-53,46-54-35-19-6-20-36-54,47-55-37-21-7-22-38-55)48-56-39-23-8-24-40-56/h1-40,58H,41-48H2
InChIKeyLMKMFXWHOPMLOK-UHFFFAOYSA-N
MW850.83 g/mol
LogP14.53
Rot. Bonds20

About bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid

bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid (PubChem CID 141047389) has the molecular formula C56H57BO3P2 and a molecular weight of 850.83 g/mol. Its IUPAC name is bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid.

Molecular Properties

Compound Namebis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid
PubChem CID141047389
Molecular FormulaC56H57BO3P2
Molecular Weight850.83 g/mol
Exact Mass850.39
IUPAC Namebis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid
SMILESOB(OP(Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)OP(Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C56H57BO3P2/c58-57(59-61(41-49-25-9-1-10-26-49,42-50-27-11-2-12-28-50,43-51-29-13-3-14-30-51)44-52-31-15-4-16-32-52)60-62(45-53-33-17-5-18-34-53,46-54-35-19-6-20-36-54,47-55-37-21-7-22-38-55)48-56-39-23-8-24-40-56/h1-40,58H,41-48H2
InChIKeyLMKMFXWHOPMLOK-UHFFFAOYSA-N
XLogP14.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.83
LogP ≤ 514.53
H-Bond Donors ≤ 51
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

1,4-diphenylbut-2-ene-2,3-diamine
CID 67744417
benzylperoxy(phenyl)borinic acid
CID 53421874
phenyl(2-phenylethoxy)borinic acid
CID 175423698
benzyl N-amino-N-phenylcarbamate
CID 54267520
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
benzyl-chloro-triphenyl-lambda5-phosphane
CID 631738
benzylbenzene;2-[2-(2-hydroxyphenyl)phenyl]phenol
CID 159586840
[benzyl-(tetraphenyl-λ5-phosphanyl)oxyboranyl]oxy-tetraphenyl-λ5-phosphane
CID 140982083
hydroxymethoxy(phenyl)borinic acid
CID 66666392
CID 174906307
CID 174906307
benzyl-fluoro-triphenyl-λ5-phosphane;hydrochloride
CID 173254965
3-phenylprop-1-en-2-ylboronic acid
CID 139035247

Frequently Asked Questions

What is the IUPAC name of bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid?
The IUPAC name of bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid (CID 141047389) is bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid.
What is the SMILES notation for bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid?
The canonical SMILES for bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid is OB(OP(Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)OP(Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid?
The InChIKey is LMKMFXWHOPMLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57BO3P2/c58-57(59-61(41-49-25-9-1-10-26-49,42-50-27-11-2-12-28-50,43-51-29-13-3-14-30-51)44-52-31-15-4-16-32-52)60-62(45-53-33-17-5-18-34-53,46-54-35-19-6-20-36-54,47-55-37-21-7-22-38-55)48-56-39-23-8-24-40-56/h1-40,58H,41-48H2.
What are the key properties of bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid?
bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid has a molecular weight of 850.83 g/mol, XLogP of 14.53, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(tetrabenzyl-λ5-phosphanyl)oxy]borinic acid is sourced from PubChem (CID 141047389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).