6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline

C27H25BN2O2 — CID 168853290

About 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline

6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline (PubChem CID 168853290) has the molecular formula C27H25BN2O2 and a molecular weight of 420.32 g/mol. Its IUPAC name is 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline.

Molecular Properties

• Compound Name: 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline
• PubChem CID: 168853290
• Molecular Formula: C27H25BN2O2
• Molecular Weight: 420.32 g/mol
• Exact Mass: 420.20
• IUPAC Name: 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline
• SMILES: CC1(C)OB(c2cccc(-c3cc4ccccc4n4c3nc3ccccc34)c2)OC1(C)C
• InChI: InChI=1S/C27H25BN2O2/c1-26(2)27(3,4)32-28(31-26)20-12-9-11-18(16-20)21-17-19-10-5-7-14-23(19)30-24-15-8-6-13-22(24)29-25(21)30/h5-17H,1-4H3
• InChIKey: DPRRRHYSLQQPEQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 35.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.32
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline?

The IUPAC name of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline (CID 168853290) is 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline.

What is the SMILES notation for 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline?

The canonical SMILES for 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline is CC1(C)OB(c2cccc(-c3cc4ccccc4n4c3nc3ccccc34)c2)OC1(C)C.

What is the InChIKey of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline?

The InChIKey is DPRRRHYSLQQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BN2O2/c1-26(2)27(3,4)32-28(31-26)20-12-9-11-18(16-20)21-17-19-10-5-7-14-23(19)30-24-15-8-6-13-22(24)29-25(21)30/h5-17H,1-4H3.

What are the key properties of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline?

6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline has a molecular weight of 420.32 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-a]quinoline is sourced from PubChem (CID 168853290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).