[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide

C40H46BrOPSi — CID 11802691

IUPAC[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
SMILESC[C@@H](CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[Br-]
InChIInChI=1S/C40H46OPSi.BrH/c1-34(41-43(40(2,3)4,38-29-16-8-17-30-38)39-31-18-9-19-32-39)22-20-21-33-42(35-23-10-5-11-24-35,36-25-12-6-13-26-36)37-27-14-7-15-28-37;/h5-19,23-32,34H,20-22,33H2,1-4H3;1H/q+1;/p-1/t34-;/m0./s1
InChIKeyZBAJLNPAXQMSKG-GXUZKUJRSA-M
MW681.77 g/mol
LogP5.12
Rot. Bonds12

About [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide

[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide (PubChem CID 11802691) has the molecular formula C40H46BrOPSi and a molecular weight of 681.77 g/mol. Its IUPAC name is [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
PubChem CID11802691
Molecular FormulaC40H46BrOPSi
Molecular Weight681.77 g/mol
Exact Mass680.22
IUPAC Name[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
SMILESC[C@@H](CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[Br-]
InChIInChI=1S/C40H46OPSi.BrH/c1-34(41-43(40(2,3)4,38-29-16-8-17-30-38)39-31-18-9-19-32-39)22-20-21-33-42(35-23-10-5-11-24-35,36-25-12-6-13-26-36)37-27-14-7-15-28-37;/h5-19,23-32,34H,20-22,33H2,1-4H3;1H/q+1;/p-1/t34-;/m0./s1
InChIKeyZBAJLNPAXQMSKG-GXUZKUJRSA-M
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
(17S)-17-[tert-butyl(diphenyl)silyl]oxyoctadeca-4,12-diyn-1-ol
CID 153316530
(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-2-en-1-ol
CID 16754110
tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane
CID 134846418
(10R)-10-[tert-butyl(diphenyl)silyl]oxyundec-1-en-6-ol
CID 134834787
(3R,6R)-6-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-ol
CID 56971432

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide?
The IUPAC name of [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide (CID 11802691) is [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide?
The canonical SMILES for [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide is C[C@@H](CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[Br-].
What is the InChIKey of [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide?
The InChIKey is ZBAJLNPAXQMSKG-GXUZKUJRSA-M. The full InChI is InChI=1S/C40H46OPSi.BrH/c1-34(41-43(40(2,3)4,38-29-16-8-17-30-38)39-31-18-9-19-32-39)22-20-21-33-42(35-23-10-5-11-24-35,36-25-12-6-13-26-36)37-27-14-7-15-28-37;/h5-19,23-32,34H,20-22,33H2,1-4H3;1H/q+1;/p-1/t34-;/m0./s1.
What are the key properties of [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide?
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide has a molecular weight of 681.77 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide is sourced from PubChem (CID 11802691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).