trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane

C37H49NO4Si — CID 88968159

About trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane

trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane (PubChem CID 88968159) has the molecular formula C37H49NO4Si and a molecular weight of 599.89 g/mol. Its IUPAC name is trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane.

Molecular Properties

• Compound Name: trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane
• PubChem CID: 88968159
• Molecular Formula: C37H49NO4Si
• Molecular Weight: 599.89 g/mol
• Exact Mass: 599.34
• IUPAC Name: trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane
• SMILES: CCC(CC)(c1ccc(C#CC2(O[Si](C)(C)C)CCOCC2)c(C)c1)c1ccc(-c2cncc(CCOOC)c2)c(C)c1
• InChI: InChI=1S/C37H49NO4Si/c1-9-37(10-2,34-13-14-35(29(4)24-34)32-25-30(26-38-27-32)16-20-41-39-5)33-12-11-31(28(3)23-33)15-17-36(42-43(6,7)8)18-21-40-22-19-36/h11-14,23-27H,9-10,16,18-22H2,1-8H3
• InChIKey: YONAJFUFSZAFLH-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 49.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.89
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane?

The IUPAC name of trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane (CID 88968159) is trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane.

What is the SMILES notation for trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane?

The canonical SMILES for trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane is CCC(CC)(c1ccc(C#CC2(O[Si](C)(C)C)CCOCC2)c(C)c1)c1ccc(-c2cncc(CCOOC)c2)c(C)c1.

What is the InChIKey of trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane?

The InChIKey is YONAJFUFSZAFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49NO4Si/c1-9-37(10-2,34-13-14-35(29(4)24-34)32-25-30(26-38-27-32)16-20-41-39-5)33-12-11-31(28(3)23-33)15-17-36(42-43(6,7)8)18-21-40-22-19-36/h11-14,23-27H,9-10,16,18-22H2,1-8H3.

What are the key properties of trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane?

trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane has a molecular weight of 599.89 g/mol, XLogP of 8.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane is sourced from PubChem (CID 88968159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).