2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane

C38H42Si2 — CID 134885104

IUPAC2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane
SMILESCC(C)(C)c1ccc(C#CC#CC#CC#Cc2ccc(C(C)(C)C)cc2C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C38H42Si2/c1-37(2,3)35-23-21-31(33(29-35)25-27-39(7,8)9)19-17-15-13-14-16-18-20-32-22-24-36(38(4,5)6)30-34(32)26-28-40(10,11)12/h21-24,29-30H,1-12H3
InChIKeyLUKHPOYMXKBNHY-UHFFFAOYSA-N
MW554.93 g/mol
LogP8.15
Rot. Bonds

About 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane

2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane (PubChem CID 134885104) has the molecular formula C38H42Si2 and a molecular weight of 554.93 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane
PubChem CID134885104
Molecular FormulaC38H42Si2
Molecular Weight554.93 g/mol
Exact Mass554.28
IUPAC Name2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane
SMILESCC(C)(C)c1ccc(C#CC#CC#CC#Cc2ccc(C(C)(C)C)cc2C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C38H42Si2/c1-37(2,3)35-23-21-31(33(29-35)25-27-39(7,8)9)19-17-15-13-14-16-18-20-32-22-24-36(38(4,5)6)30-34(32)26-28-40(10,11)12/h21-24,29-30H,1-12H3
InChIKeyLUKHPOYMXKBNHY-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1,1'-Methylenebis(3-tert-butyl-2,5-dimethylbenzene)
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((1,1'-Biphenyl)-4-ylethynyl)trimethylsilane
CID 12579655
1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene
CID 10007100
Renieratene
CID 12442707
9,10-Di(trimethylsilylethynyl)anthracene
CID 4176729
6,13-Bis(triisopropylsilylethynyl)pentacene
CID 15530606
9,10-Bis[(triisopropylsilyl)ethynyl]anthracene
CID 71310996
beta,chi-Carotene
CID 44237268

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane (CID 134885104) is 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane is CC(C)(C)c1ccc(C#CC#CC#CC#Cc2ccc(C(C)(C)C)cc2C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c1.
What is the InChIKey of 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane?
The InChIKey is LUKHPOYMXKBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Si2/c1-37(2,3)35-23-21-31(33(29-35)25-27-39(7,8)9)19-17-15-13-14-16-18-20-32-22-24-36(38(4,5)6)30-34(32)26-28-40(10,11)12/h21-24,29-30H,1-12H3.
What are the key properties of 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane?
2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane has a molecular weight of 554.93 g/mol, XLogP of 8.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-[8-[4-tert-butyl-2-(2-trimethylsilylethynyl)phenyl]octa-1,3,5,7-tetraynyl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 134885104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).