4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane

C20H25BO2 — CID 171477870

About 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane (PubChem CID 171477870) has the molecular formula C20H25BO2 and a molecular weight of 308.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
• PubChem CID: 171477870
• Molecular Formula: C20H25BO2
• Molecular Weight: 308.23 g/mol
• Exact Mass: 308.19
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
• SMILES: C[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C20H25BO2/c1-15(21-22-19(2,3)20(4,5)23-21)16-11-13-18(14-12-16)17-9-7-6-8-10-17/h6-15H,1-5H3/t15-/m1/s1
• InChIKey: PXQUBGHKGUBQJJ-OAHLLOKOSA-N
• XLogP: 5.09
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	308.23
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane (CID 171477870) is 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane is C[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane?

The InChIKey is PXQUBGHKGUBQJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25BO2/c1-15(21-22-19(2,3)20(4,5)23-21)16-11-13-18(14-12-16)17-9-7-6-8-10-17/h6-15H,1-5H3/t15-/m1/s1.

What are the key properties of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 308.23 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 171477870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).