[4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane

C36H47NO2Si — CID 58183965

About [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane

[4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane (PubChem CID 58183965) has the molecular formula C36H47NO2Si and a molecular weight of 553.86 g/mol. Its IUPAC name is [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane
• PubChem CID: 58183965
• Molecular Formula: C36H47NO2Si
• Molecular Weight: 553.86 g/mol
• Exact Mass: 553.34
• IUPAC Name: [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane
• SMILES: CCc1cncc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(O[Si](C)(C)C)CCOCC4)c(C)c3)cc2C)c1
• InChI: InChI=1S/C36H47NO2Si/c1-9-29-24-31(26-37-25-29)34-15-14-33(23-28(34)5)36(10-2,11-3)32-13-12-30(27(4)22-32)16-17-35(39-40(6,7)8)18-20-38-21-19-35/h12-15,22-26H,9-11,18-21H2,1-8H3
• InChIKey: UITRVPISVMHMSF-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.86
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane?

The IUPAC name of [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane (CID 58183965) is [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane.

What is the SMILES notation for [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane?

The canonical SMILES for [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane is CCc1cncc(-c2ccc(C(CC)(CC)c3ccc(C#CC4(O[Si](C)(C)C)CCOCC4)c(C)c3)cc2C)c1.

What is the InChIKey of [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane?

The InChIKey is UITRVPISVMHMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO2Si/c1-9-29-24-31(26-37-25-29)34-15-14-33(23-28(34)5)36(10-2,11-3)32-13-12-30(27(4)22-32)16-17-35(39-40(6,7)8)18-20-38-21-19-35/h12-15,22-26H,9-11,18-21H2,1-8H3.

What are the key properties of [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane?

[4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane has a molecular weight of 553.86 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 58183965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).