4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile

C38H31BN2O2 — CID 153452270

About 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile

4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile (PubChem CID 153452270) has the molecular formula C38H31BN2O2 and a molecular weight of 558.49 g/mol. Its IUPAC name is 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile
• PubChem CID: 153452270
• Molecular Formula: C38H31BN2O2
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile
• SMILES: CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Nc4ccccc42)c2cc(-c4ccc(C#N)cc4)ccc2-3)OC1(C)C
• InChI: InChI=1S/C38H31BN2O2/c1-36(2)37(3,4)43-39(42-36)27-18-20-29-28-19-17-26(25-15-13-24(23-40)14-16-25)21-32(28)38(33(29)22-27)30-9-5-7-11-34(30)41-35-12-8-6-10-31(35)38/h5-22,41H,1-4H3
• InChIKey: MKKNAWNCGHGOJU-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 54.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
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 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile?

The IUPAC name of 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile (CID 153452270) is 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile.

What is the SMILES notation for 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile?

The canonical SMILES for 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Nc4ccccc42)c2cc(-c4ccc(C#N)cc4)ccc2-3)OC1(C)C.

What is the InChIKey of 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile?

The InChIKey is MKKNAWNCGHGOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31BN2O2/c1-36(2)37(3,4)43-39(42-36)27-18-20-29-28-19-17-26(25-15-13-24(23-40)14-16-25)21-32(28)38(33(29)22-27)30-9-5-7-11-34(30)41-35-12-8-6-10-31(35)38/h5-22,41H,1-4H3.

What are the key properties of 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile?

4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile has a molecular weight of 558.49 g/mol, XLogP of 7.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile is sourced from PubChem (CID 153452270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).