8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C₂₇H₂₆BNO₂ — CID 162398687

About 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 162398687) has the molecular formula C₂₇H₂₆BNO₂ and a molecular weight of 407.32 g/mol. Its IUPAC name is 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• PubChem CID: 162398687
• Molecular Formula: C₂₇H₂₆BNO₂
• Molecular Weight: 407.32 g/mol
• Exact Mass: 407.21
• IUPAC Name: 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
• SMILES: CC1(C)OB(c2cc(-c3ccccc3)ccc2-c2cccc3cccnc23)OC1(C)C
• InChI: InChI=1S/C27H26BNO2/c1-26(2)27(3,4)31-28(30-26)24-18-21(19-10-6-5-7-11-19)15-16-22(24)23-14-8-12-20-13-9-17-29-25(20)23/h5-18H,1-4H3
• InChIKey: PPLWJCHQHLSHIL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.32
LogP ≤ 5	5.87
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 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?

The IUPAC name of 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 162398687) is 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

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

The canonical SMILES for 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC1(C)OB(c2cc(-c3ccccc3)ccc2-c2cccc3cccnc23)OC1(C)C.

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

The InChIKey is PPLWJCHQHLSHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BNO2/c1-26(2)27(3,4)31-28(30-26)24-18-21(19-10-6-5-7-11-19)15-16-22(24)23-14-8-12-20-13-9-17-29-25(20)23/h5-18H,1-4H3.

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

8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 407.32 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 162398687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162398687 — identifiers, structure, computed properties (public domain)

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