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

C48H41BO2 — CID 123477261

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

4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 123477261) has the molecular formula C48H41BO2 and a molecular weight of 660.67 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 123477261
• Molecular Formula: C48H41BO2
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.32
• IUPAC Name: 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)c3)c2)OC1(C)C
• InChI: InChI=1S/C48H41BO2/c1-47(2)48(3,4)51-49(50-47)46-27-13-26-45(33-46)44-25-12-24-43(32-44)42-23-11-22-41(31-42)40-21-10-20-39(30-40)38-19-9-18-37(29-38)36-17-8-16-35(28-36)34-14-6-5-7-15-34/h5-33H,1-4H3
• InChIKey: SKDAKRHOQPBLBK-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 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane (CID 123477261) is 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)c3)c2)OC1(C)C.

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

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

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

4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-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 4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123477261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).