4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane

C36H33BO2 — CID 164741745

About 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane (PubChem CID 164741745) has the molecular formula C36H33BO2 and a molecular weight of 508.47 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 164741745
• Molecular Formula: C36H33BO2
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.26
• IUPAC Name: 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
• SMILES: Cc1ccc2ccccc2c1-c1ccc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3ccccc3c2c1C
• InChI: InChI=1S/C36H33BO2/c1-22-15-16-24-11-7-8-12-27(24)33(22)26-19-20-31-29-18-17-25(37-38-35(3,4)36(5,6)39-37)21-32(29)28-13-9-10-14-30(28)34(31)23(26)2/h7-21H,1-6H3
• InChIKey: HISLJSISPGQCDG-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane (CID 164741745) is 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane is Cc1ccc2ccccc2c1-c1ccc2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3ccccc3c2c1C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?

The InChIKey is HISLJSISPGQCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BO2/c1-22-15-16-24-11-7-8-12-27(24)33(22)26-19-20-31-29-18-17-25(37-38-35(3,4)36(5,6)39-37)21-32(29)28-13-9-10-14-30(28)34(31)23(26)2/h7-21H,1-6H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 508.47 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164741745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).