tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane

C29H42FN3OSSi — CID 22004982

About tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane

tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane (PubChem CID 22004982) has the molecular formula C29H42FN3OSSi and a molecular weight of 527.83 g/mol. Its IUPAC name is tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane
• PubChem CID: 22004982
• Molecular Formula: C29H42FN3OSSi
• Molecular Weight: 527.83 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane
• SMILES: CC(C)c1nc(C(C)C)c(CSc2nccn2C)c(-c2ccc(F)cc2)c1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H42FN3OSSi/c1-19(2)26-23(17-34-36(9,10)29(5,6)7)25(21-11-13-22(30)14-12-21)24(27(32-26)20(3)4)18-35-28-31-15-16-33(28)8/h11-16,19-20H,17-18H2,1-10H3
• InChIKey: OCGLOIFPCGMFCL-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.83
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane (CID 22004982) is tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane is CC(C)c1nc(C(C)C)c(CSc2nccn2C)c(-c2ccc(F)cc2)c1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

The InChIKey is OCGLOIFPCGMFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3OSSi/c1-19(2)26-23(17-34-36(9,10)29(5,6)7)25(21-11-13-22(30)14-12-21)24(27(32-26)20(3)4)18-35-28-31-15-16-33(28)8/h11-16,19-20H,17-18H2,1-10H3.

What are the key properties of tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane?

tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane has a molecular weight of 527.83 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[4-(4-fluorophenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,6-di(propan-2-yl)-3-pyridinyl]methoxy]-dimethylsilane is sourced from PubChem (CID 22004982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).