2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane

C40H70O2Si2 — CID 25231751

IUPAC2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
SMILESCCCCCCCCCCCCOc1cc(C#C[Si](C)(C)C)c(OCCCCCCCCCCCC)cc1C#C[Si](C)(C)C
InChIInChI=1S/C40H70O2Si2/c1-9-11-13-15-17-19-21-23-25-27-31-41-39-35-38(30-34-44(6,7)8)40(36-37(39)29-33-43(3,4)5)42-32-28-26-24-22-20-18-16-14-12-10-2/h35-36H,9-28,31-32H2,1-8H3
InChIKeyOMRJJIJRBRXQQN-UHFFFAOYSA-N
MW639.17 g/mol
LogP12.74
Rot. Bonds24

About 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane

2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane (PubChem CID 25231751) has the molecular formula C40H70O2Si2 and a molecular weight of 639.17 g/mol. Its IUPAC name is 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
PubChem CID25231751
Molecular FormulaC40H70O2Si2
Molecular Weight639.17 g/mol
Exact Mass638.49
IUPAC Name2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
SMILESCCCCCCCCCCCCOc1cc(C#C[Si](C)(C)C)c(OCCCCCCCCCCCC)cc1C#C[Si](C)(C)C
InChIInChI=1S/C40H70O2Si2/c1-9-11-13-15-17-19-21-23-25-27-31-41-39-35-38(30-34-44(6,7)8)40(36-37(39)29-33-43(3,4)5)42-32-28-26-24-22-20-18-16-14-12-10-2/h35-36H,9-28,31-32H2,1-8H3
InChIKeyOMRJJIJRBRXQQN-UHFFFAOYSA-N
XLogP12.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[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
2-[2,5-dipropoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 11132838
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
2-[2-[4-[4,5-dioctoxy-2-[2-tri(propan-2-yl)silylethynyl]phenyl]buta-1,3-diynyl]-4,5-dioctoxyphenyl]ethynyl-tri(propan-2-yl)silane
CID 15528898
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
2-[4-[2-[4-[1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[2-[2,5-dipentoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethyl]phenyl]ethynyl]-2,5-dipentoxyphenyl]ethynyl-trimethylsilane
CID 102108776
2-[3,6-bis[2-(2,6-dioctoxyphenyl)ethynyl]-8-(2-trimethylsilylethynyl)-9H-carbazol-1-yl]ethynyl-trimethylsilane
CID 102443793
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
CID 177439785

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane (CID 25231751) is 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane is CCCCCCCCCCCCOc1cc(C#C[Si](C)(C)C)c(OCCCCCCCCCCCC)cc1C#C[Si](C)(C)C.
What is the InChIKey of 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The InChIKey is OMRJJIJRBRXQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O2Si2/c1-9-11-13-15-17-19-21-23-25-27-31-41-39-35-38(30-34-44(6,7)8)40(36-37(39)29-33-43(3,4)5)42-32-28-26-24-22-20-18-16-14-12-10-2/h35-36H,9-28,31-32H2,1-8H3.
What are the key properties of 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane has a molecular weight of 639.17 g/mol, XLogP of 12.74, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 25231751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).