2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane

C50H74Si2 — CID 10372779

IUPAC2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane
SMILESCCCCCCc1cc(C#CC#Cc2cc(CCCCCC)c(CCCCCC)cc2C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)cc1CCCCCC
InChIInChI=1S/C50H74Si2/c1-11-15-19-23-29-43-39-47(49(35-37-51(5,6)7)41-45(43)31-25-21-17-13-3)33-27-28-34-48-40-44(30-24-20-16-12-2)46(32-26-22-18-14-4)42-50(48)36-38-52(8,9)10/h39-42H,11-26,29-32H2,1-10H3
InChIKeyYBEKXPUPAHAREA-UHFFFAOYSA-N
MW731.31 g/mol
LogP14.04
Rot. Bonds20

About 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane

2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane (PubChem CID 10372779) has the molecular formula C50H74Si2 and a molecular weight of 731.31 g/mol. Its IUPAC name is 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane
PubChem CID10372779
Molecular FormulaC50H74Si2
Molecular Weight731.31 g/mol
Exact Mass730.53
IUPAC Name2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane
SMILESCCCCCCc1cc(C#CC#Cc2cc(CCCCCC)c(CCCCCC)cc2C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)cc1CCCCCC
InChIInChI=1S/C50H74Si2/c1-11-15-19-23-29-43-39-47(49(35-37-51(5,6)7)41-45(43)31-25-21-17-13-3)33-27-28-34-48-40-44(30-24-20-16-12-2)46(32-26-22-18-14-4)42-50(48)36-38-52(8,9)10/h39-42H,11-26,29-32H2,1-10H3
InChIKeyYBEKXPUPAHAREA-UHFFFAOYSA-N
XLogP14.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.31
LogP ≤ 514.04
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'}

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Related Compounds

2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10747186
2-[5-decyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenyl]ethynyl-tri(propan-2-yl)silane
CID 11489252
3-[4-[2-[4-[2-[4-[2-[4-[4-[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]buta-1,3-diynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10510791
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4-(4-hexylphenyl)buta-1,3-diynyl-trimethylsilane
CID 12032946
4,5-didecylbenzene-1,2-diol
CID 15667809
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane (CID 10372779) is 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane is CCCCCCc1cc(C#CC#Cc2cc(CCCCCC)c(CCCCCC)cc2C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)cc1CCCCCC.
What is the InChIKey of 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane?
The InChIKey is YBEKXPUPAHAREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74Si2/c1-11-15-19-23-29-43-39-47(49(35-37-51(5,6)7)41-45(43)31-25-21-17-13-3)33-27-28-34-48-40-44(30-24-20-16-12-2)46(32-26-22-18-14-4)42-50(48)36-38-52(8,9)10/h39-42H,11-26,29-32H2,1-10H3.
What are the key properties of 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane?
2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane has a molecular weight of 731.31 g/mol, XLogP of 14.04, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4,5-dihexyl-2-(2-trimethylsilylethynyl)phenyl]buta-1,3-diynyl]-4,5-dihexylphenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 10372779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).