1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol

C25H46OSi3 — CID 12036884

About 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol

1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol (PubChem CID 12036884) has the molecular formula C25H46OSi3 and a molecular weight of 446.90 g/mol. Its IUPAC name is 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol.

Molecular Properties

• Compound Name: 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
• PubChem CID: 12036884
• Molecular Formula: C25H46OSi3
• Molecular Weight: 446.90 g/mol
• Exact Mass: 446.29
• IUPAC Name: 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol
• SMILES: CC[Si](C#CC(O)(C#C[Si](C)(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(CC)CC
• InChI: InChI=1S/C25H46OSi3/c1-13-28(14-2,15-3)20-17-25(26,16-19-27(10,11)12)18-21-29(22(4)5,23(6)7)24(8)9/h22-24,26H,13-15H2,1-12H3
• InChIKey: ALJDBKWFHRWERB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.90
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?

The IUPAC name of 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol (CID 12036884) is 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol.

What is the SMILES notation for 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?

The canonical SMILES for 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol is CC[Si](C#CC(O)(C#C[Si](C)(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(CC)CC.

What is the InChIKey of 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?

The InChIKey is ALJDBKWFHRWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46OSi3/c1-13-28(14-2,15-3)20-17-25(26,16-19-27(10,11)12)18-21-29(22(4)5,23(6)7)24(8)9/h22-24,26H,13-15H2,1-12H3.

What are the key properties of 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol?

1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol has a molecular weight of 446.90 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-triethylsilyl-3-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silylpenta-1,4-diyn-3-ol is sourced from PubChem (CID 12036884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).