trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane

C47H86O3Si — CID 71375964

IUPACtrimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
SMILESCCCCCCCCCCCCOc1cc(C#C[Si](C)(C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C47H86O3Si/c1-7-10-13-16-19-22-25-28-31-34-38-48-45-42-44(37-41-51(4,5)6)43-46(49-39-35-32-29-26-23-20-17-14-11-8-2)47(45)50-40-36-33-30-27-24-21-18-15-12-9-3/h42-43H,7-36,38-40H2,1-6H3
InChIKeyTXWBRBUFPSWHRX-UHFFFAOYSA-N
MW727.29 g/mol
LogP15.81
Rot. Bonds36

About trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane

trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane (PubChem CID 71375964) has the molecular formula C47H86O3Si and a molecular weight of 727.29 g/mol. Its IUPAC name is trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
PubChem CID71375964
Molecular FormulaC47H86O3Si
Molecular Weight727.29 g/mol
Exact Mass726.63
IUPAC Nametrimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
SMILESCCCCCCCCCCCCOc1cc(C#C[Si](C)(C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C47H86O3Si/c1-7-10-13-16-19-22-25-28-31-34-38-48-45-42-44(37-41-51(4,5)6)43-46(49-39-35-32-29-26-23-20-17-14-11-8-2)47(45)50-40-36-33-30-27-24-21-18-15-12-9-3/h42-43H,7-36,38-40H2,1-6H3
InChIKeyTXWBRBUFPSWHRX-UHFFFAOYSA-N
XLogP15.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.29
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
CID 101334585
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
2-[3,6-bis[2-(2,6-dioctoxyphenyl)ethynyl]-8-(2-trimethylsilylethynyl)-9H-carbazol-1-yl]ethynyl-trimethylsilane
CID 102443793
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane?
The IUPAC name of trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane (CID 71375964) is trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane.
What is the SMILES notation for trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane?
The canonical SMILES for trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane is CCCCCCCCCCCCOc1cc(C#C[Si](C)(C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane?
The InChIKey is TXWBRBUFPSWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H86O3Si/c1-7-10-13-16-19-22-25-28-31-34-38-48-45-42-44(37-41-51(4,5)6)43-46(49-39-35-32-29-26-23-20-17-14-11-8-2)47(45)50-40-36-33-30-27-24-21-18-15-12-9-3/h42-43H,7-36,38-40H2,1-6H3.
What are the key properties of trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane?
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane has a molecular weight of 727.29 g/mol, XLogP of 15.81, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane is sourced from PubChem (CID 71375964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).