2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H32BFO3 — CID 142578606

About 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142578606) has the molecular formula C32H32BFO3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 142578606
• Molecular Formula: C32H32BFO3
• Molecular Weight: 494.42 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(F)cc2COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
• InChI: InChI=1S/C32H32BFO3/c1-30(2)31(3,4)37-33(36-30)29-21-20-28(34)22-24(29)23-35-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-22H,23H2,1-4H3
• InChIKey: DBGDNALKCYPJMP-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142578606) is 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)cc2COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.

What is the InChIKey of 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is DBGDNALKCYPJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BFO3/c1-30(2)31(3,4)37-33(36-30)29-21-20-28(34)22-24(29)23-35-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-22H,23H2,1-4H3.

What are the key properties of 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 494.42 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142578606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).