2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C42H37BO2 — CID 140796929

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

2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140796929) has the molecular formula C42H37BO2 and a molecular weight of 584.57 g/mol. Its IUPAC name is 2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 140796929
• Molecular Formula: C42H37BO2
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.29
• IUPAC Name: 2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)OC1(C)C
• InChI: InChI=1S/C42H37BO2/c1-41(2)42(3,4)45-43(44-41)40-28-38(34-22-14-21-33(23-34)30-15-8-5-9-16-30)27-39(29-40)37-25-35(31-17-10-6-11-18-31)24-36(26-37)32-19-12-7-13-20-32/h5-29H,1-4H3
• InChIKey: ORWUYNLOFRMNAR-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140796929) is 2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)OC1(C)C.

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

The InChIKey is ORWUYNLOFRMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37BO2/c1-41(2)42(3,4)45-43(44-41)40-28-38(34-22-14-21-33(23-34)30-15-8-5-9-16-30)27-39(29-40)37-25-35(31-17-10-6-11-18-31)24-36(26-37)32-19-12-7-13-20-32/h5-29H,1-4H3.

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

2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 584.57 g/mol, XLogP of 10.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140796929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).