N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

C48H40BNO3 — CID 123270176

About N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (PubChem CID 123270176) has the molecular formula C48H40BNO3 and a molecular weight of 689.66 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
• PubChem CID: 123270176
• Molecular Formula: C48H40BNO3
• Molecular Weight: 689.66 g/mol
• Exact Mass: 689.31
• IUPAC Name: N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
• SMILES: CC1(C)OB(c2cccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)c3)c2)OC1(C)C
• InChI: InChI=1S/C48H40BNO3/c1-47(2)48(3,4)53-49(52-47)38-17-10-15-36(31-38)37-16-11-18-41(32-37)50(39-27-23-34(24-28-39)33-13-6-5-7-14-33)40-29-25-35(26-30-40)42-20-12-21-44-43-19-8-9-22-45(43)51-46(42)44/h5-32H,1-4H3
• InChIKey: DAWSTSGWOGYUHL-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 34.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	12.36
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 N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?

The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline (CID 123270176) is N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline.

What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?

The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is CC1(C)OB(c2cccc(-c3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)c3)c2)OC1(C)C.

What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?

The InChIKey is DAWSTSGWOGYUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40BNO3/c1-47(2)48(3,4)53-49(52-47)38-17-10-15-36(31-38)37-16-11-18-41(32-37)50(39-27-23-34(24-28-39)33-13-6-5-7-14-33)40-29-25-35(26-30-40)42-20-12-21-44-43-19-8-9-22-45(43)51-46(42)44/h5-32H,1-4H3.

What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline?

N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline has a molecular weight of 689.66 g/mol, XLogP of 12.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline is sourced from PubChem (CID 123270176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).