4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane

C32H35BO2 — CID 167353796

About 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane (PubChem CID 167353796) has the molecular formula C32H35BO2 and a molecular weight of 462.44 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
• PubChem CID: 167353796
• Molecular Formula: C32H35BO2
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.27
• IUPAC Name: 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c(c2)C2(c4cc5ccccc5cc4-3)C3CC4CC(C3)CC2C4)OC1(C)C
• InChI: InChI=1S/C32H35BO2/c1-30(2)31(3,4)35-33(34-30)25-9-10-26-27-16-21-7-5-6-8-22(21)17-28(27)32(29(26)18-25)23-12-19-11-20(14-23)15-24(32)13-19/h5-10,16-20,23-24H,11-15H2,1-4H3
• InChIKey: YAAPLPODTASLDF-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	6.86
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-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane (CID 167353796) is 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)C2(c4cc5ccccc5cc4-3)C3CC4CC(C3)CC2C4)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane?

The InChIKey is YAAPLPODTASLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BO2/c1-30(2)31(3,4)35-33(34-30)25-9-10-26-27-16-21-7-5-6-8-22(21)17-28(27)32(29(26)18-25)23-12-19-11-20(14-23)15-24(32)13-19/h5-10,16-20,23-24H,11-15H2,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane has a molecular weight of 462.44 g/mol, XLogP of 6.86, 1 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-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 167353796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).