2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane

C62H90O2Si — CID 10819526

IUPAC2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2CCCCCC)c(CCCCCC)cc1C#Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C62H90O2Si/c1-11-15-19-23-29-53-46-58(54(30-24-20-16-12-2)45-57(53)37-34-52-35-40-61(41-36-52)64-62-33-27-28-43-63-62)38-39-59-47-56(32-26-22-18-14-4)60(48-55(59)31-25-21-17-13-3)42-44-65(49(5)6,50(7)8)51(9)10/h35-36,40-41,45-51,62H,11-33,43H2,1-10H3
InChIKeyZGDQDBLSSOVYGY-UHFFFAOYSA-N
MW895.49 g/mol
LogP17.45
Rot. Bonds25

About 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane

2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 10819526) has the molecular formula C62H90O2Si and a molecular weight of 895.49 g/mol. Its IUPAC name is 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID10819526
Molecular FormulaC62H90O2Si
Molecular Weight895.49 g/mol
Exact Mass894.67
IUPAC Name2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane
SMILESCCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2CCCCCC)c(CCCCCC)cc1C#Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C62H90O2Si/c1-11-15-19-23-29-53-46-58(54(30-24-20-16-12-2)45-57(53)37-34-52-35-40-61(41-36-52)64-62-33-27-28-43-63-62)38-39-59-47-56(32-26-22-18-14-4)60(48-55(59)31-25-21-17-13-3)42-44-65(49(5)6,50(7)8)51(9)10/h35-36,40-41,45-51,62H,11-33,43H2,1-10H3
InChIKeyZGDQDBLSSOVYGY-UHFFFAOYSA-N
XLogP17.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.49
LogP ≤ 517.45
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'}

Analyze 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane with MolForge

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Related Compounds

2-(2-hexylphenoxy)oxane
CID 70186744
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate
CID 102379828
2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane
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2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
CID 18433705
4-[2,5-dihexoxy-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 102318732
2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
CID 139657244
2-[3-[2-(4-ethynylphenyl)ethynyl]-5-hexoxyphenyl]ethynyl-tri(propan-2-yl)silane
CID 101252048
2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
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trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane (CID 10819526) is 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane is CCCCCCc1cc(C#Cc2cc(CCCCCC)c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2CCCCCC)c(CCCCCC)cc1C#Cc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is ZGDQDBLSSOVYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H90O2Si/c1-11-15-19-23-29-53-46-58(54(30-24-20-16-12-2)45-57(53)37-34-52-35-40-61(41-36-52)64-62-33-27-28-43-63-62)38-39-59-47-56(32-26-22-18-14-4)60(48-55(59)31-25-21-17-13-3)42-44-65(49(5)6,50(7)8)51(9)10/h35-36,40-41,45-51,62H,11-33,43H2,1-10H3.
What are the key properties of 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane?
2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 895.49 g/mol, XLogP of 17.45, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 10819526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).