2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile

C33H25BN2O2 — CID 171832539

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile (PubChem CID 171832539) has the molecular formula C33H25BN2O2 and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
• PubChem CID: 171832539
• Molecular Formula: C33H25BN2O2
• Molecular Weight: 492.39 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
• SMILES: CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C#N)ccc3-c3ccc(C#N)cc32)OC1(C)C
• InChI: InChI=1S/C33H25BN2O2/c1-31(2)32(3,4)38-34(37-31)22-11-14-26-23-7-5-6-8-27(23)33(30(26)17-22)28-15-20(18-35)9-12-24(28)25-13-10-21(19-36)16-29(25)33/h5-17H,1-4H3
• InChIKey: RLASOAOSXNWFIA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 66.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.39
LogP ≤ 5	6.07
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 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?

The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile (CID 171832539) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile.

What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?

The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C#N)ccc3-c3ccc(C#N)cc32)OC1(C)C.

What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?

The InChIKey is RLASOAOSXNWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BN2O2/c1-31(2)32(3,4)38-34(37-31)22-11-14-26-23-7-5-6-8-27(23)33(30(26)17-22)28-15-20(18-35)9-12-24(28)25-13-10-21(19-36)16-29(25)33/h5-17H,1-4H3.

What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile?

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile has a molecular weight of 492.39 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile is sourced from PubChem (CID 171832539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).