1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone

C29H38BN3O4Si — CID 160812488

About 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone

1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone (PubChem CID 160812488) has the molecular formula C29H38BN3O4Si and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone
• PubChem CID: 160812488
• Molecular Formula: C29H38BN3O4Si
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.27
• IUPAC Name: 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone
• SMILES: CC(=O)c1nn(COCC[Si](C)(C)C)nc1-c1ccc2c(c1)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
• InChI: InChI=1S/C29H38BN3O4Si/c1-19(34)26-27(32-33(31-26)18-35-13-14-38(6,7)8)20-9-11-24-21(15-20)16-22-17-23(10-12-25(22)24)30-36-28(2,3)29(4,5)37-30/h9-12,15,17H,13-14,16,18H2,1-8H3
• InChIKey: WBTXNCCFCNXAQX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone?

The IUPAC name of 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone (CID 160812488) is 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone.

What is the SMILES notation for 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone?

The canonical SMILES for 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone is CC(=O)c1nn(COCC[Si](C)(C)C)nc1-c1ccc2c(c1)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2.

What is the InChIKey of 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone?

The InChIKey is WBTXNCCFCNXAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BN3O4Si/c1-19(34)26-27(32-33(31-26)18-35-13-14-38(6,7)8)20-9-11-24-21(15-20)16-22-17-23(10-12-25(22)24)30-36-28(2,3)29(4,5)37-30/h9-12,15,17H,13-14,16,18H2,1-8H3.

What are the key properties of 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone?

1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone has a molecular weight of 531.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-2-yl]-2-(2-trimethylsilylethoxymethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 160812488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).