4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol

C25H35BO3 — CID 122381145

About 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol

4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol (PubChem CID 122381145) has the molecular formula C25H35BO3 and a molecular weight of 394.36 g/mol. Its IUPAC name is 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol
• PubChem CID: 122381145
• Molecular Formula: C25H35BO3
• Molecular Weight: 394.36 g/mol
• Exact Mass: 394.27
• IUPAC Name: 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol
• SMILES: CC(C)c1cc(C(B2OC(C)(C)C(C)(C)O2)c2ccccc2)cc(C(C)C)c1O
• InChI: InChI=1S/C25H35BO3/c1-16(2)20-14-19(15-21(17(3)4)23(20)27)22(18-12-10-9-11-13-18)26-28-24(5,6)25(7,8)29-26/h9-17,22,27H,1-8H3
• InChIKey: FLFPZMZSSSNYMK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.36
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol?

The IUPAC name of 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol (CID 122381145) is 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol.

What is the SMILES notation for 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol?

The canonical SMILES for 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol is CC(C)c1cc(C(B2OC(C)(C)C(C)(C)O2)c2ccccc2)cc(C(C)C)c1O.

What is the InChIKey of 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol?

The InChIKey is FLFPZMZSSSNYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BO3/c1-16(2)20-14-19(15-21(17(3)4)23(20)27)22(18-12-10-9-11-13-18)26-28-24(5,6)25(7,8)29-26/h9-17,22,27H,1-8H3.

What are the key properties of 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol?

4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol has a molecular weight of 394.36 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol is sourced from PubChem (CID 122381145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).