2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H29BO4 — CID 161002793

About 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161002793) has the molecular formula C36H29BO4 and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 161002793
• Molecular Formula: C36H29BO4
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4oc5ccccc5c34)c2)OC1(C)C
• InChI: InChI=1S/C36H29BO4/c1-35(2)36(3,4)41-37(40-35)24-11-9-10-22(20-24)25-17-18-26(34-33(25)28-13-6-8-15-31(28)39-34)23-16-19-32-29(21-23)27-12-5-7-14-30(27)38-32/h5-21H,1-4H3
• InChIKey: XDHPPZAUBXHFEV-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 44.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	9.12
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-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161002793) is 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4oc5ccccc5c34)c2)OC1(C)C.

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

The InChIKey is XDHPPZAUBXHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BO4/c1-35(2)36(3,4)41-37(40-35)24-11-9-10-22(20-24)25-17-18-26(34-33(25)28-13-6-8-15-31(28)39-34)23-16-19-32-29(21-23)27-12-5-7-14-30(27)38-32/h5-21H,1-4H3.

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

2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 536.44 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161002793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).