azane;phenoxy(trityloxy)borinic acid

C25H24BNO3 — CID 173204467

IUPACazane;phenoxy(trityloxy)borinic acid
SMILESN.OB(Oc1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21BO3.H3N/c27-26(28-24-19-11-4-12-20-24)29-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-20,27H;1H3
InChIKeyMSTNIBYVYUISMU-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.21
Rot. Bonds7

About azane;phenoxy(trityloxy)borinic acid

azane;phenoxy(trityloxy)borinic acid (PubChem CID 173204467) has the molecular formula C25H24BNO3 and a molecular weight of 397.28 g/mol. Its IUPAC name is azane;phenoxy(trityloxy)borinic acid.

Molecular Properties

Compound Nameazane;phenoxy(trityloxy)borinic acid
PubChem CID173204467
Molecular FormulaC25H24BNO3
Molecular Weight397.28 g/mol
Exact Mass397.18
IUPAC Nameazane;phenoxy(trityloxy)borinic acid
SMILESN.OB(Oc1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21BO3.H3N/c27-26(28-24-19-11-4-12-20-24)29-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-20,27H;1H3
InChIKeyMSTNIBYVYUISMU-UHFFFAOYSA-N
XLogP5.21
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

azane;diphenoxyborinic acid
CID 172846440
fluoro(trityloxy)borinic acid
CID 53443390
aminooxy(phenoxy)borinic acid
CID 19081591
trityl(ditrityloxy)borane
CID 141397668
phenoxy(2,2,2-trifluoroethylperoxy)borinic acid
CID 142796996
CID 70442081
CID 70442081
CID 69028667
CID 69028667
boric acid;phenoxybenzene
CID 66799508
bis[4-(trifluoromethyl)phenoxy]borinic acid
CID 174972605
trityloxysilane
CID 123809456
CID 67364349
CID 67364349
trityl hypobromite
CID 21394946

Frequently Asked Questions

What is the IUPAC name of azane;phenoxy(trityloxy)borinic acid?
The IUPAC name of azane;phenoxy(trityloxy)borinic acid (CID 173204467) is azane;phenoxy(trityloxy)borinic acid.
What is the SMILES notation for azane;phenoxy(trityloxy)borinic acid?
The canonical SMILES for azane;phenoxy(trityloxy)borinic acid is N.OB(Oc1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of azane;phenoxy(trityloxy)borinic acid?
The InChIKey is MSTNIBYVYUISMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BO3.H3N/c27-26(28-24-19-11-4-12-20-24)29-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-20,27H;1H3.
What are the key properties of azane;phenoxy(trityloxy)borinic acid?
azane;phenoxy(trityloxy)borinic acid has a molecular weight of 397.28 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;phenoxy(trityloxy)borinic acid is sourced from PubChem (CID 173204467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).