2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

C44H48FNO3PSi+ — CID 57196973

IUPAC2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
SMILESCCC(C[P+](=O)OCC#Cc1c(-c2ccc(F)c(C)c2)cc(-c2ccccc2)nc1C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H48FNO3PSi/c1-8-36(49-51(44(5,6)7,37-21-14-10-15-22-37)38-23-16-11-17-24-38)31-50(47)48-28-18-25-39-40(35-26-27-41(45)33(4)29-35)30-42(46-43(39)32(2)3)34-19-12-9-13-20-34/h9-17,19-24,26-27,29-30,32,36H,8,28,31H2,1-7H3/q+1
InChIKeyVWWKRULNZLVGEL-UHFFFAOYSA-N
MW716.93 g/mol
LogP10.45
Rot. Bonds12

About 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (PubChem CID 57196973) has the molecular formula C44H48FNO3PSi+ and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

Compound Name2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
PubChem CID57196973
Molecular FormulaC44H48FNO3PSi+
Molecular Weight716.93 g/mol
Exact Mass716.31
IUPAC Name2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
SMILESCCC(C[P+](=O)OCC#Cc1c(-c2ccc(F)c(C)c2)cc(-c2ccccc2)nc1C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H48FNO3PSi/c1-8-36(49-51(44(5,6)7,37-21-14-10-15-22-37)38-23-16-11-17-24-38)31-50(47)48-28-18-25-39-40(35-26-27-41(45)33(4)29-35)30-42(46-43(39)32(2)3)34-19-12-9-13-20-34/h9-17,19-24,26-27,29-30,32,36H,8,28,31H2,1-7H3/q+1
InChIKeyVWWKRULNZLVGEL-UHFFFAOYSA-N
XLogP10.45
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (CID 57196973) is 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.
What is the SMILES notation for 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The canonical SMILES for 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is CCC(C[P+](=O)OCC#Cc1c(-c2ccc(F)c(C)c2)cc(-c2ccccc2)nc1C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The InChIKey is VWWKRULNZLVGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48FNO3PSi/c1-8-36(49-51(44(5,6)7,37-21-14-10-15-22-37)38-23-16-11-17-24-38)31-50(47)48-28-18-25-39-40(35-26-27-41(45)33(4)29-35)30-42(46-43(39)32(2)3)34-19-12-9-13-20-34/h9-17,19-24,26-27,29-30,32,36H,8,28,31H2,1-7H3/q+1.
What are the key properties of 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 716.93 g/mol, XLogP of 10.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 57196973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).