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

C28H27BO2 — CID 162429693

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

4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 162429693) has the molecular formula C28H27BO2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
• PubChem CID: 162429693
• Molecular Formula: C28H27BO2
• Molecular Weight: 406.33 g/mol
• Exact Mass: 406.21
• IUPAC Name: 4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc(-c3ccc(-c4ccccc4)c4ccccc34)c2)OC1(C)C
• InChI: InChI=1S/C28H27BO2/c1-27(2)28(3,4)31-29(30-27)22-14-10-13-21(19-22)24-18-17-23(20-11-6-5-7-12-20)25-15-8-9-16-26(24)25/h5-19H,1-4H3
• InChIKey: XTGYLFJOACRQDM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.33
LogP ≤ 5	6.47
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-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane (CID 162429693) is 4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane.

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

The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3ccc(-c4ccccc4)c4ccccc34)c2)OC1(C)C.

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

The InChIKey is XTGYLFJOACRQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BO2/c1-27(2)28(3,4)31-29(30-27)22-14-10-13-21(19-22)24-18-17-23(20-11-6-5-7-12-20)25-15-8-9-16-26(24)25/h5-19H,1-4H3.

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

4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 406.33 g/mol, XLogP of 6.47, 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-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162429693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).