4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane

C50H74O2Si2 — CID 11600243

IUPAC4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane
SMILESCC(C)(C)c1ccc(OCCCCCCCCCCCCCCCCOc2ccc(C(C)(C)C)cc2C#CC#C[Si](C)(C)C)c(C#CC#C[Si](C)(C)C)c1
InChIInChI=1S/C50H74O2Si2/c1-49(2,3)45-33-35-47(43(41-45)31-25-29-39-53(7,8)9)51-37-27-23-21-19-17-15-13-14-16-18-20-22-24-28-38-52-48-36-34-46(50(4,5)6)42-44(48)32-26-30-40-54(10,11)12/h33-36,41-42H,13-24,27-28,37-38H2,1-12H3
InChIKeyIEMZEPWSRHWXLL-UHFFFAOYSA-N
MW763.31 g/mol
LogP13.67
Rot. Bonds19

About 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane

4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane (PubChem CID 11600243) has the molecular formula C50H74O2Si2 and a molecular weight of 763.31 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane.

Molecular Properties

Compound Name4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane
PubChem CID11600243
Molecular FormulaC50H74O2Si2
Molecular Weight763.31 g/mol
Exact Mass762.52
IUPAC Name4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane
SMILESCC(C)(C)c1ccc(OCCCCCCCCCCCCCCCCOc2ccc(C(C)(C)C)cc2C#CC#C[Si](C)(C)C)c(C#CC#C[Si](C)(C)C)c1
InChIInChI=1S/C50H74O2Si2/c1-49(2,3)45-33-35-47(43(41-45)31-25-29-39-53(7,8)9)51-37-27-23-21-19-17-15-13-14-16-18-20-22-24-28-38-52-48-36-34-46(50(4,5)6)42-44(48)32-26-30-40-54(10,11)12/h33-36,41-42H,13-24,27-28,37-38H2,1-12H3
InChIKeyIEMZEPWSRHWXLL-UHFFFAOYSA-N
XLogP13.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.31
LogP ≤ 513.67
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

4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene
CID 11643656
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-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
2-[2,5-dipropoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 11132838
4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
CID 13295778
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
4-(4-butoxyphenyl)buta-1,3-diynyl-trimethylsilane
CID 10912597
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
4-(2-methoxyphenyl)buta-1,3-diynyl-trimethylsilane
CID 15531435
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
1,4-bis[4,4-dibromo-3-(4-tert-butylphenyl)but-3-en-1-ynyl]-2,5-dioctoxybenzene
CID 11105081

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane?
The IUPAC name of 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane (CID 11600243) is 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane.
What is the SMILES notation for 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane?
The canonical SMILES for 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane is CC(C)(C)c1ccc(OCCCCCCCCCCCCCCCCOc2ccc(C(C)(C)C)cc2C#CC#C[Si](C)(C)C)c(C#CC#C[Si](C)(C)C)c1.
What is the InChIKey of 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane?
The InChIKey is IEMZEPWSRHWXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O2Si2/c1-49(2,3)45-33-35-47(43(41-45)31-25-29-39-53(7,8)9)51-37-27-23-21-19-17-15-13-14-16-18-20-22-24-28-38-52-48-36-34-46(50(4,5)6)42-44(48)32-26-30-40-54(10,11)12/h33-36,41-42H,13-24,27-28,37-38H2,1-12H3.
What are the key properties of 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane?
4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane has a molecular weight of 763.31 g/mol, XLogP of 13.67, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-[16-[4-tert-butyl-2-(4-trimethylsilylbuta-1,3-diynyl)phenoxy]hexadecoxy]phenyl]buta-1,3-diynyl-trimethylsilane is sourced from PubChem (CID 11600243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).