4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane

C59H61BO3 — CID 159639326

About 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane (PubChem CID 159639326) has the molecular formula C59H61BO3 and a molecular weight of 828.95 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane
• PubChem CID: 159639326
• Molecular Formula: C59H61BO3
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.47
• IUPAC Name: 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane
• SMILES: CC12CCC(c3ccc(-c4ccc(-c5ccc(C67CCC(c8ccc(-c9ccc%10c(c9)oc9cc(B%11OC(C)(C)C(C)(C)O%11)ccc9%10)cc8)(CC6)CC7)cc5)cc4)cc3)(CC1)CC2
• InChI: InChI=1S/C59H61BO3/c1-54(2)55(3,4)63-60(62-54)49-23-25-51-50-24-16-45(38-52(50)61-53(51)39-49)44-14-21-48(22-15-44)59-35-32-58(33-36-59,34-37-59)47-19-12-43(13-20-47)41-8-6-40(7-9-41)42-10-17-46(18-11-42)57-29-26-56(5,27-30-57)28-31-57/h6-25,38-39H,26-37H2,1-5H3
• InChIKey: MQDMPCFMPQZFGA-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane (CID 159639326) is 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane is CC12CCC(c3ccc(-c4ccc(-c5ccc(C67CCC(c8ccc(-c9ccc%10c(c9)oc9cc(B%11OC(C)(C)C(C)(C)O%11)ccc9%10)cc8)(CC6)CC7)cc5)cc4)cc3)(CC1)CC2.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane?

The InChIKey is MQDMPCFMPQZFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61BO3/c1-54(2)55(3,4)63-60(62-54)49-23-25-51-50-24-16-45(38-52(50)61-53(51)39-49)44-14-21-48(22-15-44)59-35-32-58(33-36-59,34-37-59)47-19-12-43(13-20-47)41-8-6-40(7-9-41)42-10-17-46(18-11-42)57-29-26-56(5,27-30-57)28-31-57/h6-25,38-39H,26-37H2,1-5H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane has a molecular weight of 828.95 g/mol, XLogP of 15.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[7-[4-[4-[4-[4-[4-(4-methyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl]phenyl]-1-bicyclo[2.2.2]octanyl]phenyl]dibenzofuran-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159639326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).