3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal

C46H84FNO5Si3 — CID 142651797

About 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal

3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal (PubChem CID 142651797) has the molecular formula C46H84FNO5Si3 and a molecular weight of 834.44 g/mol. Its IUPAC name is 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal.

Molecular Properties

• Compound Name: 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
• PubChem CID: 142651797
• Molecular Formula: C46H84FNO5Si3
• Molecular Weight: 834.44 g/mol
• Exact Mass: 833.56
• IUPAC Name: 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
• SMILES: CCC(C(=O)C(C)(C)C(CC=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)CCCC(C)=CCC(O[Si](C)(C)C(C)(C)C)C(F)=Cc1ccccn1
• InChI: InChI=1S/C46H84FNO5Si3/c1-21-37(42(50)46(13,14)40(30-32-49)52-55(17,18)44(7,8)9)41(53-56(19,20)45(10,11)12)35(3)26-24-25-34(2)28-29-39(51-54(15,16)43(4,5)6)38(47)33-36-27-22-23-31-48-36/h22-23,27-28,31-33,35,37,39-41H,21,24-26,29-30H2,1-20H3
• InChIKey: QDKDZHXECBLFHJ-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.44
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

The IUPAC name of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal (CID 142651797) is 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal.

What is the SMILES notation for 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

The canonical SMILES for 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal is CCC(C(=O)C(C)(C)C(CC=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)CCCC(C)=CCC(O[Si](C)(C)C(C)(C)C)C(F)=Cc1ccccn1.

What is the InChIKey of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

The InChIKey is QDKDZHXECBLFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84FNO5Si3/c1-21-37(42(50)46(13,14)40(30-32-49)52-55(17,18)44(7,8)9)41(53-56(19,20)45(10,11)12)35(3)26-24-25-34(2)28-29-39(51-54(15,16)43(4,5)6)38(47)33-36-27-22-23-31-48-36/h22-23,27-28,31-33,35,37,39-41H,21,24-26,29-30H2,1-20H3.

What are the key properties of 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal has a molecular weight of 834.44 g/mol, XLogP of 13.92, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal is sourced from PubChem (CID 142651797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).