4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane

C32H29BO2 — CID 90065843

About 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 90065843) has the molecular formula C32H29BO2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 90065843
• Molecular Formula: C32H29BO2
• Molecular Weight: 456.39 g/mol
• Exact Mass: 456.23
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(-c3ccc4cc(-c5ccc6ccccc6c5)ccc4c3)cc2)OC1(C)C
• InChI: InChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-17-15-23(16-18-30)25-11-12-28-21-29(14-13-27(28)20-25)26-10-9-22-7-5-6-8-24(22)19-26/h5-21H,1-4H3
• InChIKey: GQYGSMHMXDKBQH-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.39
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane (CID 90065843) is 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc4cc(-c5ccc6ccccc6c5)ccc4c3)cc2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane?

The InChIKey is GQYGSMHMXDKBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-17-15-23(16-18-30)25-11-12-28-21-29(14-13-27(28)20-25)26-10-9-22-7-5-6-8-24(22)19-26/h5-21H,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 456.39 g/mol, XLogP of 7.63, 3 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-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90065843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).