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

C48H41BO2 — CID 140797005

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

2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140797005) has the molecular formula C48H41BO2 and a molecular weight of 660.67 g/mol. Its IUPAC name is 2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 140797005
• Molecular Formula: C48H41BO2
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.32
• IUPAC Name: 2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)OC1(C)C
• InChI: InChI=1S/C48H41BO2/c1-47(2)48(3,4)51-49(50-47)46-32-44(42-27-38(34-17-9-5-10-18-34)25-39(28-42)35-19-11-6-12-20-35)31-45(33-46)43-29-40(36-21-13-7-14-22-36)26-41(30-43)37-23-15-8-16-24-37/h5-33H,1-4H3
• InChIKey: WCUUADJICZPFDP-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	11.99
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-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140797005) is 2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

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

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

The InChIKey is WCUUADJICZPFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BO2/c1-47(2)48(3,4)51-49(50-47)46-32-44(42-27-38(34-17-9-5-10-18-34)25-39(28-42)35-19-11-6-12-20-35)31-45(33-46)43-29-40(36-21-13-7-14-22-36)26-41(30-43)37-23-15-8-16-24-37/h5-33H,1-4H3.

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

2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 660.67 g/mol, XLogP of 11.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140797005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).