4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane

C42H33BO3 — CID 163974886

About 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 163974886) has the molecular formula C42H33BO3 and a molecular weight of 596.54 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 163974886
• Molecular Formula: C42H33BO3
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.25
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(-c3ccc4oc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c4c3)cc2)OC1(C)C
• InChI: InChI=1S/C42H33BO3/c1-41(2)42(3,4)46-43(45-41)30-18-13-26(14-19-30)27-16-21-39-37(24-27)38-25-29(17-22-40(38)44-39)28-15-20-35-33-11-6-5-9-31(33)32-10-7-8-12-34(32)36(35)23-28/h5-25H,1-4H3
• InChIKey: STFSYEJNTMSSIM-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane (CID 163974886) is 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc4oc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c4c3)cc2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane?

The InChIKey is STFSYEJNTMSSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BO3/c1-41(2)42(3,4)46-43(45-41)30-18-13-26(14-19-30)27-16-21-39-37(24-27)38-25-29(17-22-40(38)44-39)28-15-20-35-33-11-6-5-9-31(33)32-10-7-8-12-34(32)36(35)23-28/h5-25H,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 596.54 g/mol, XLogP of 10.68, 3 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-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 163974886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).