2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H48B2O4 — CID 162400731

About 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162400731) has the molecular formula C36H48B2O4 and a molecular weight of 566.40 g/mol. Its IUPAC name is 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 162400731
• Molecular Formula: C36H48B2O4
• Molecular Weight: 566.40 g/mol
• Exact Mass: 566.37
• IUPAC Name: 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Cc1cc(C)c(-c2cc(-c3cc(B4OC(C)(C)C(C)(C)O4)c(C)cc3C)c(C)cc2C)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C36H48B2O4/c1-21-15-22(2)28(30-20-32(26(6)17-24(30)4)38-41-35(11,12)36(13,14)42-38)18-27(21)29-19-31(25(5)16-23(29)3)37-39-33(7,8)34(9,10)40-37/h15-20H,1-14H3
• InChIKey: JUGAHECRCUFKRM-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.40
LogP ≤ 5	7.47
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-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162400731) is 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(C)c(-c2cc(-c3cc(B4OC(C)(C)C(C)(C)O4)c(C)cc3C)c(C)cc2C)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is JUGAHECRCUFKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48B2O4/c1-21-15-22(2)28(30-20-32(26(6)17-24(30)4)38-41-35(11,12)36(13,14)42-38)18-27(21)29-19-31(25(5)16-23(29)3)37-39-33(7,8)34(9,10)40-37/h15-20H,1-14H3.

What are the key properties of 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 566.40 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162400731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).