[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium

C41H47FN2O5PSi+ — CID 19106437

About [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium (PubChem CID 19106437) has the molecular formula C41H47FN2O5PSi+ and a molecular weight of 725.89 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium
• PubChem CID: 19106437
• Molecular Formula: C41H47FN2O5PSi+
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.30
• IUPAC Name: [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium
• SMILES: CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H46FN2O5PSi/c1-30(2)39-37(40(31-23-25-32(42)26-24-31)44(43-39)33-16-9-6-10-17-33)22-15-27-48-50(47)29-34(28-38(45)46)49-51(41(3,4)5,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-14,16-21,23-26,30,34H,15,22,27-29H2,1-5H3/p+1
• InChIKey: FVNUVVDPRRSJOC-UHFFFAOYSA-O
• XLogP: 8.91
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?

The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium (CID 19106437) is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium.

What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?

The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium is CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CCCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?

The InChIKey is FVNUVVDPRRSJOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H46FN2O5PSi/c1-30(2)39-37(40(31-23-25-32(42)26-24-31)44(43-39)33-16-9-6-10-17-33)22-15-27-48-50(47)29-34(28-38(45)46)49-51(41(3,4)5,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-14,16-21,23-26,30,34H,15,22,27-29H2,1-5H3/p+1.

What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium?

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium has a molecular weight of 725.89 g/mol, XLogP of 8.91, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium is sourced from PubChem (CID 19106437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).