lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane

C67H103LiO3Si2 — CID 157141596

IUPAClithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane
SMILESC#CCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(C)[Si](OCCCCCCCCCCCCCC#CCO)(c1ccccc1)c1ccccc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C32H48O2Si.C31H46OSi.C4H9.Li/c1-32(2,3)35(30-24-18-16-19-25-30,31-26-20-17-21-27-31)34-29-23-15-13-11-9-7-5-4-6-8-10-12-14-22-28-33;1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-33(31(2,3)4,29-24-19-17-20-25-29)30-26-21-18-22-27-30;1-3-4-2;/h16-21,24-27,33H,4-13,15,23,28-29H2,1-3H3;1,17-22,24-27H,6-16,23,28H2,2-4H3;1,3-4H2,2H3;/q;;-1;+1
InChIKeyXJDCRHWWJJOPMQ-UHFFFAOYSA-N
MW1019.67 g/mol
LogP13.74
Rot. Bonds33

About lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane

lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane (PubChem CID 157141596) has the molecular formula C67H103LiO3Si2 and a molecular weight of 1019.67 g/mol. Its IUPAC name is lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane.

Molecular Properties

Compound Namelithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane
PubChem CID157141596
Molecular FormulaC67H103LiO3Si2
Molecular Weight1019.67 g/mol
Exact Mass1018.76
IUPAC Namelithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane
SMILESC#CCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(C)[Si](OCCCCCCCCCCCCCC#CCO)(c1ccccc1)c1ccccc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C32H48O2Si.C31H46OSi.C4H9.Li/c1-32(2,3)35(30-24-18-16-19-25-30,31-26-20-17-21-27-31)34-29-23-15-13-11-9-7-5-4-6-8-10-12-14-22-28-33;1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-33(31(2,3)4,29-24-19-17-20-25-29)30-26-21-18-22-27-30;1-3-4-2;/h16-21,24-27,33H,4-13,15,23,28-29H2,1-3H3;1,17-22,24-27H,6-16,23,28H2,2-4H3;1,3-4H2,2H3;/q;;-1;+1
InChIKeyXJDCRHWWJJOPMQ-UHFFFAOYSA-N
XLogP13.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.67
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane with MolForge

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Related Compounds

tert-butyl-diphenyl-tetradec-8-ynoxysilane
CID 90132306
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
7-[tert-butyl(diphenyl)silyl]oxyhept-4-yn-1-ol
CID 132916775
lithium;sodium;1-(2-bromoethoxy)nonane;(Z)-10-bromo-1-nonoxydec-3-ene;butane;tert-butyl-[(Z)-10-nonoxydec-7-enoxy]-diphenylsilane;tert-butyl-(10-nonoxydec-7-ynoxy)-diphenylsilane;tert-butyl-oct-7-ynoxy-diphenylsilane;ethanol;methane;(Z)-10-nonoxydec-7-ene-1-sulfonate;(Z)-10-nonoxydec-7-en-1-ol
CID 157472237
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
tert-butyl-[19-(oxan-2-yloxy)nonadeca-5,14-diynoxy]-diphenylsilane
CID 145367352
tert-butyl-hex-3-ynoxy-diphenylsilane
CID 10860665
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
tert-butyl-[8-(4-methoxyphenyl)oct-7-ynoxy]-diphenylsilane
CID 10412453
2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018
tert-butyl-(5-iodopentoxy)-diphenylsilane
CID 10003991

Frequently Asked Questions

What is the IUPAC name of lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane?
The IUPAC name of lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane (CID 157141596) is lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane.
What is the SMILES notation for lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane?
The canonical SMILES for lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane is C#CCCCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(C)[Si](OCCCCCCCCCCCCCC#CCO)(c1ccccc1)c1ccccc1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane?
The InChIKey is XJDCRHWWJJOPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O2Si.C31H46OSi.C4H9.Li/c1-32(2,3)35(30-24-18-16-19-25-30,31-26-20-17-21-27-31)34-29-23-15-13-11-9-7-5-4-6-8-10-12-14-22-28-33;1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32-33(31(2,3)4,29-24-19-17-20-25-29)30-26-21-18-22-27-30;1-3-4-2;/h16-21,24-27,33H,4-13,15,23,28-29H2,1-3H3;1,17-22,24-27H,6-16,23,28H2,2-4H3;1,3-4H2,2H3;/q;;-1;+1.
What are the key properties of lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane?
lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane has a molecular weight of 1019.67 g/mol, XLogP of 13.74, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;16-[tert-butyl(diphenyl)silyl]oxyhexadec-2-yn-1-ol;tert-butyl-pentadec-14-ynoxy-diphenylsilane is sourced from PubChem (CID 157141596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).