[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium

C41H52FNO5PSi+ — CID 21471485

IUPAC[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CCCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H51FNO5PSi/c1-29(2)39-35(36(27-37(43-39)40(3,4)5)30-21-23-31(42)24-22-30)20-15-25-47-49(46)28-32(26-38(44)45)48-50(41(6,7)8,33-16-11-9-12-17-33)34-18-13-10-14-19-34/h9-14,16-19,21-24,27,29,32H,15,20,25-26,28H2,1-8H3/p+1
InChIKeySYNUSVBBVDOLBI-UHFFFAOYSA-O
MW716.93 g/mol
LogP9.42
Rot. Bonds15

About [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium (PubChem CID 21471485) has the molecular formula C41H52FNO5PSi+ and a molecular weight of 716.93 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium
PubChem CID21471485
Molecular FormulaC41H52FNO5PSi+
Molecular Weight716.93 g/mol
Exact Mass716.33
IUPAC Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CCCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H51FNO5PSi/c1-29(2)39-35(36(27-37(43-39)40(3,4)5)30-21-23-31(42)24-22-30)20-15-25-47-49(46)28-32(26-38(44)45)48-50(41(6,7)8,33-16-11-9-12-17-33)34-18-13-10-14-19-34/h9-14,16-19,21-24,27,29,32H,15,20,25-26,28H2,1-8H3/p+1
InChIKeySYNUSVBBVDOLBI-UHFFFAOYSA-O
XLogP9.42
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium?
The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium (CID 21471485) is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium.
What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium?
The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium is CC(C)c1nc(C(C)(C)C)cc(-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-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium?
The InChIKey is SYNUSVBBVDOLBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H51FNO5PSi/c1-29(2)39-35(36(27-37(43-39)40(3,4)5)30-21-23-31(42)24-22-30)20-15-25-47-49(46)28-32(26-38(44)45)48-50(41(6,7)8,33-16-11-9-12-17-33)34-18-13-10-14-19-34/h9-14,16-19,21-24,27,29,32H,15,20,25-26,28H2,1-8H3/p+1.
What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium?
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium has a molecular weight of 716.93 g/mol, XLogP of 9.42, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]propoxy]-oxophosphanium is sourced from PubChem (CID 21471485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).