tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane

C36H52N4O5Si — CID 174202608

About tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane

tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane (PubChem CID 174202608) has the molecular formula C36H52N4O5Si and a molecular weight of 648.92 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane
• PubChem CID: 174202608
• Molecular Formula: C36H52N4O5Si
• Molecular Weight: 648.92 g/mol
• Exact Mass: 648.37
• IUPAC Name: tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane
• SMILES: CC(COCCOCCc1nc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cn1C)OCc1ccccc1
• InChI: InChI=1S/C36H52N4O5Si/c1-27(44-26-28-13-9-8-10-14-28)25-42-22-21-41-20-18-33-37-31(24-39(33)5)35-30-23-29(45-46(6,7)36(2,3)4)16-17-32(30)40(38-35)34-15-11-12-19-43-34/h8-10,13-14,16-17,23-24,27,34H,11-12,15,18-22,25-26H2,1-7H3
• InChIKey: RPDGVUAHLKWGPO-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 81.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.92
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane?

The IUPAC name of tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane (CID 174202608) is tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane.

What is the SMILES notation for tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane?

The canonical SMILES for tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane is CC(COCCOCCc1nc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cn1C)OCc1ccccc1.

What is the InChIKey of tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane?

The InChIKey is RPDGVUAHLKWGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O5Si/c1-27(44-26-28-13-9-8-10-14-28)25-42-22-21-41-20-18-33-37-31(24-39(33)5)35-30-23-29(45-46(6,7)36(2,3)4)16-17-32(30)40(38-35)34-15-11-12-19-43-34/h8-10,13-14,16-17,23-24,27,34H,11-12,15,18-22,25-26H2,1-7H3.

What are the key properties of tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane?

tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane has a molecular weight of 648.92 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[3-[1-methyl-2-[2-[2-(2-phenylmethoxypropoxy)ethoxy]ethyl]imidazol-4-yl]-1-(oxan-2-yl)indazol-5-yl]oxysilane is sourced from PubChem (CID 174202608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).