2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H39BO4 — CID 158103270

About 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158103270) has the molecular formula C36H39BO4 and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158103270
• Molecular Formula: C36H39BO4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.29
• IUPAC Name: 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C36H39BO4/c1-25-20-31(30-23-28(26-14-8-6-9-15-26)22-29(24-30)27-16-10-7-11-17-27)34(39-33-18-12-13-19-38-33)32(21-25)37-40-35(2,3)36(4,5)41-37/h6-11,14-17,20-24,33H,12-13,18-19H2,1-5H3
• InChIKey: ZCYTWBPPNJQPFB-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158103270) is 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.

What is the InChIKey of 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is ZCYTWBPPNJQPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BO4/c1-25-20-31(30-23-28(26-14-8-6-9-15-26)22-29(24-30)27-16-10-7-11-17-27)34(39-33-18-12-13-19-38-33)32(21-25)37-40-35(2,3)36(4,5)41-37/h6-11,14-17,20-24,33H,12-13,18-19H2,1-5H3.

What are the key properties of 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 546.52 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158103270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).