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

C48H35BO5 — CID 161002794

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

2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161002794) has the molecular formula C48H35BO5 and a molecular weight of 702.62 g/mol. Its IUPAC name is 2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 161002794
• Molecular Formula: C48H35BO5
• Molecular Weight: 702.62 g/mol
• Exact Mass: 702.26
• IUPAC Name: 2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5cccc6oc7ccccc7c56)c5c4oc4ccccc45)c4c3oc3ccccc34)cc2)OC1(C)C
• InChI: InChI=1S/C48H35BO5/c1-47(2)48(3,4)54-49(53-47)29-22-20-28(21-23-29)30-24-25-33(44-37-14-7-9-17-39(37)51-45(30)44)34-27-26-32(43-36-13-6-10-18-40(36)52-46(34)43)31-15-11-19-41-42(31)35-12-5-8-16-38(35)50-41/h5-27H,1-4H3
• InChIKey: XUASJXRDOKUPCA-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 57.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.62
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161002794) is 2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

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

The canonical SMILES for 2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5cccc6oc7ccccc7c56)c5c4oc4ccccc45)c4c3oc3ccccc34)cc2)OC1(C)C.

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

The InChIKey is XUASJXRDOKUPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BO5/c1-47(2)48(3,4)54-49(53-47)29-22-20-28(21-23-29)30-24-25-33(44-37-14-7-9-17-39(37)51-45(30)44)34-27-26-32(43-36-13-6-10-18-40(36)52-46(34)43)31-15-11-19-41-42(31)35-12-5-8-16-38(35)50-41/h5-27H,1-4H3.

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

2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 702.62 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161002794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).