2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane

C34H28BFO2 — CID 24854462

IUPAC2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane
SMILESFc1ccc(CCB2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C34H28BFO2/c36-32-23-21-27(22-24-32)25-26-35-37-33(28-13-5-1-6-14-28,29-15-7-2-8-16-29)34(38-35,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24H,25-26H2
InChIKeyUPMFXBMTEAGAEJ-UHFFFAOYSA-N
MW498.41 g/mol
LogP7.79
Rot. Bonds7

About 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane

2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane (PubChem CID 24854462) has the molecular formula C34H28BFO2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane
PubChem CID24854462
Molecular FormulaC34H28BFO2
Molecular Weight498.41 g/mol
Exact Mass498.22
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane
SMILESFc1ccc(CCB2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C34H28BFO2/c36-32-23-21-27(22-24-32)25-26-35-37-33(28-13-5-1-6-14-28,29-15-7-2-8-16-29)34(38-35,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24H,25-26H2
InChIKeyUPMFXBMTEAGAEJ-UHFFFAOYSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane (CID 24854462) is 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane is Fc1ccc(CCB2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane?
The InChIKey is UPMFXBMTEAGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BFO2/c36-32-23-21-27(22-24-32)25-26-35-37-33(28-13-5-1-6-14-28,29-15-7-2-8-16-29)34(38-35,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24H,25-26H2.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane?
2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane has a molecular weight of 498.41 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetraphenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 24854462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).