4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole

C32H32BN3O2 — CID 169106746

About 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole

4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole (PubChem CID 169106746) has the molecular formula C32H32BN3O2 and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole.

Molecular Properties

• Compound Name: 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole
• PubChem CID: 169106746
• Molecular Formula: C32H32BN3O2
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.26
• IUPAC Name: 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H32BN3O2/c1-23-21-27(33-37-30(2,3)31(4,5)38-33)22-28-29(23)34-35-36(28)32(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-22H,1-5H3
• InChIKey: LXRXUEPOSFWLOO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole?

The IUPAC name of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole (CID 169106746) is 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole.

What is the SMILES notation for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole?

The canonical SMILES for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole?

The InChIKey is LXRXUEPOSFWLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BN3O2/c1-23-21-27(33-37-30(2,3)31(4,5)38-33)22-28-29(23)34-35-36(28)32(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-22H,1-5H3.

What are the key properties of 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole?

4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole has a molecular weight of 501.44 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylbenzotriazole is sourced from PubChem (CID 169106746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).