2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane

C99H150Si3 — CID 132918194

IUPAC2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane
SMILESCCCCCC(CC)Cc1cc(C#C[Si](C)(C)C)c(CC(CC)CCCCC)cc1C#Cc1cc(C#Cc2cc(CC(CC)CCCCC)c(C#C[Si](C)(C)C)cc2CC(CC)CCCCC)cc(C#Cc2cc(CC(CC)CCCCC)c(C#C[Si](C)(C)C)cc2CC(CC)CCCCC)c1
InChIInChI=1S/C99H150Si3/c1-22-34-40-46-79(28-7)67-94-76-91(58-61-100(13,14)15)97(70-82(31-10)49-43-37-25-4)73-88(94)55-52-85-64-86(53-56-89-74-98(71-83(32-11)50-44-38-26-5)92(59-62-101(16,17)18)77-95(89)68-80(29-8)47-41-35-23-2)66-87(65-85)54-57-90-75-99(72-84(33-12)51-45-39-27-6)93(60-63-102(19,20)21)78-96(90)69-81(30-9)48-42-36-24-3/h64-66,73-84H,22-51,67-72H2,1-21H3
InChIKeyFKQIZFIXISTTMM-UHFFFAOYSA-N
MW1424.55 g/mol
LogP28.47
Rot. Bonds42

About 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane

2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane (PubChem CID 132918194) has the molecular formula C99H150Si3 and a molecular weight of 1424.55 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane
PubChem CID132918194
Molecular FormulaC99H150Si3
Molecular Weight1424.55 g/mol
Exact Mass1423.10
IUPAC Name2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane
SMILESCCCCCC(CC)Cc1cc(C#C[Si](C)(C)C)c(CC(CC)CCCCC)cc1C#Cc1cc(C#Cc2cc(CC(CC)CCCCC)c(C#C[Si](C)(C)C)cc2CC(CC)CCCCC)cc(C#Cc2cc(CC(CC)CCCCC)c(C#C[Si](C)(C)C)cc2CC(CC)CCCCC)c1
InChIInChI=1S/C99H150Si3/c1-22-34-40-46-79(28-7)67-94-76-91(58-61-100(13,14)15)97(70-82(31-10)49-43-37-25-4)73-88(94)55-52-85-64-86(53-56-89-74-98(71-83(32-11)50-44-38-26-5)92(59-62-101(16,17)18)77-95(89)68-80(29-8)47-41-35-23-2)66-87(65-85)54-57-90-75-99(72-84(33-12)51-45-39-27-6)93(60-63-102(19,20)21)78-96(90)69-81(30-9)48-42-36-24-3/h64-66,73-84H,22-51,67-72H2,1-21H3
InChIKeyFKQIZFIXISTTMM-UHFFFAOYSA-N
XLogP28.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001424.55
LogP ≤ 528.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane with MolForge

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Related Compounds

1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
CID 94865694
1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene
CID 101111416
2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10747186
2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10372779
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-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 123963479
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
CID 71404252
N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline
CID 69403174
3-ethyloctane;propane
CID 143682929
3-ethylpentacosane
CID 22224239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane (CID 132918194) is 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane is CCCCCC(CC)Cc1cc(C#C[Si](C)(C)C)c(CC(CC)CCCCC)cc1C#Cc1cc(C#Cc2cc(CC(CC)CCCCC)c(C#C[Si](C)(C)C)cc2CC(CC)CCCCC)cc(C#Cc2cc(CC(CC)CCCCC)c(C#C[Si](C)(C)C)cc2CC(CC)CCCCC)c1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane?
The InChIKey is FKQIZFIXISTTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H150Si3/c1-22-34-40-46-79(28-7)67-94-76-91(58-61-100(13,14)15)97(70-82(31-10)49-43-37-25-4)73-88(94)55-52-85-64-86(53-56-89-74-98(71-83(32-11)50-44-38-26-5)92(59-62-101(16,17)18)77-95(89)68-80(29-8)47-41-35-23-2)66-87(65-85)54-57-90-75-99(72-84(33-12)51-45-39-27-6)93(60-63-102(19,20)21)78-96(90)69-81(30-9)48-42-36-24-3/h64-66,73-84H,22-51,67-72H2,1-21H3.
What are the key properties of 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane?
2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane has a molecular weight of 1424.55 g/mol, XLogP of 28.47, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 132918194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).