2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C31H34BN3O2 — CID 169296963

About 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 169296963) has the molecular formula C31H34BN3O2 and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 169296963
• Molecular Formula: C31H34BN3O2
• Molecular Weight: 491.44 g/mol
• Exact Mass: 491.27
• IUPAC Name: 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• SMILES: CC(C)(C)c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2B2OC(C)(C)C(C)(C)O2)n1
• InChI: InChI=1S/C31H34BN3O2/c1-29(2,3)24-19-13-11-17-22(24)27-33-26(21-15-9-8-10-16-21)34-28(35-27)23-18-12-14-20-25(23)32-36-30(4,5)31(6,7)37-32/h8-20H,1-7H3
• InChIKey: FZLIPEBBJVILJS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.44
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 169296963) is 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC(C)(C)c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2B2OC(C)(C)C(C)(C)O2)n1.

What is the InChIKey of 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is FZLIPEBBJVILJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BN3O2/c1-29(2,3)24-19-13-11-17-22(24)27-33-26(21-15-9-8-10-16-21)34-28(35-27)23-18-12-14-20-25(23)32-36-30(4,5)31(6,7)37-32/h8-20H,1-7H3.

What are the key properties of 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 491.44 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-tert-butylphenyl)-4-phenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 169296963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).