dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate

C66H96O5Si3 — CID 11115777

IUPACdodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(C#Cc2cc(C#Cc3cc(C#C[Si](C)(C)C)cc(C(=O)OCCCCCCCCCCCC)c3)cc(CCO[Si](C)(C)C(C)(C)C)c2)cc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C66H96O5Si3/c1-14-16-18-20-22-24-26-28-30-32-41-69-64(67)62-51-57(49-60(53-62)39-44-72(6,7)8)36-34-55-46-56(48-59(47-55)38-43-71-74(12,13)66(3,4)5)35-37-58-50-61(40-45-73(9,10)11)54-63(52-58)65(68)70-42-33-31-29-27-25-23-21-19-17-15-2/h46-54H,14-33,38,41-43H2,1-13H3
InChIKeyVPYWIUAVEMUWNT-UHFFFAOYSA-N
MW1053.75 g/mol
LogP17.66
Rot. Bonds28

About dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate

dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate (PubChem CID 11115777) has the molecular formula C66H96O5Si3 and a molecular weight of 1053.75 g/mol. Its IUPAC name is dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namedodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
PubChem CID11115777
Molecular FormulaC66H96O5Si3
Molecular Weight1053.75 g/mol
Exact Mass1052.66
IUPAC Namedodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(C#Cc2cc(C#Cc3cc(C#C[Si](C)(C)C)cc(C(=O)OCCCCCCCCCCCC)c3)cc(CCO[Si](C)(C)C(C)(C)C)c2)cc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C66H96O5Si3/c1-14-16-18-20-22-24-26-28-30-32-41-69-64(67)62-51-57(49-60(53-62)39-44-72(6,7)8)36-34-55-46-56(48-59(47-55)38-43-71-74(12,13)66(3,4)5)35-37-58-50-61(40-45-73(9,10)11)54-63(52-58)65(68)70-42-33-31-29-27-25-23-21-19-17-15-2/h46-54H,14-33,38,41-43H2,1-13H3
InChIKeyVPYWIUAVEMUWNT-UHFFFAOYSA-N
XLogP17.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.75
LogP ≤ 517.66
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

Analyze dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate with MolForge

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Related Compounds

2-[3,5-bis[2-(3-bromo-5-dodecoxyphenyl)ethynyl]phenyl]ethoxy-tert-butyl-dimethylsilane
CID 10931070
hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 102247049
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 102463340
hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate
CID 102247047
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
CID 20514795
tert-butyl-hexacosoxy-dimethylsilane
CID 6430213
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(2-trimethylsilylethynyl)-5-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 11628096
dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate
CID 22593331
5-[tert-butyl(dimethyl)silyl]oxypentyl 2-hexyldecanoate
CID 171051892

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate (CID 11115777) is dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate is CCCCCCCCCCCCOC(=O)c1cc(C#Cc2cc(C#Cc3cc(C#C[Si](C)(C)C)cc(C(=O)OCCCCCCCCCCCC)c3)cc(CCO[Si](C)(C)C(C)(C)C)c2)cc(C#C[Si](C)(C)C)c1.
What is the InChIKey of dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
The InChIKey is VPYWIUAVEMUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H96O5Si3/c1-14-16-18-20-22-24-26-28-30-32-41-69-64(67)62-51-57(49-60(53-62)39-44-72(6,7)8)36-34-55-46-56(48-59(47-55)38-43-71-74(12,13)66(3,4)5)35-37-58-50-61(40-45-73(9,10)11)54-63(52-58)65(68)70-42-33-31-29-27-25-23-21-19-17-15-2/h46-54H,14-33,38,41-43H2,1-13H3.
What are the key properties of dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate?
dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate has a molecular weight of 1053.75 g/mol, XLogP of 17.66, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[3-dodecoxycarbonyl-5-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 11115777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).