2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane

C74H79N3OSi3 — CID 132540390

IUPAC2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane
SMILESCOc1ccc(C(c2ccc(C#Cc3cccc(C#C[Si](C)(C)C)n3)cc2)(c2ccc(C#Cc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)cc2)c2ccc(C#Cc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)cc2)cc1
InChIInChI=1S/C74H79N3OSi3/c1-54(2)80(55(3)4,56(5)6)52-49-71-24-18-21-68(76-71)44-33-61-28-37-64(38-29-61)74(66-41-46-73(78-13)47-42-66,63-35-26-60(27-36-63)32-43-67-20-17-23-70(75-67)48-51-79(14,15)16)65-39-30-62(31-40-65)34-45-69-22-19-25-72(77-69)50-53-81(57(7)8,58(9)10)59(11)12/h17-31,35-42,46-47,54-59H,1-16H3
InChIKeyYVTOXJWFFXYVMY-UHFFFAOYSA-N
MW1110.72 g/mol
LogP16.83
Rot. Bonds11

About 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane

2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane (PubChem CID 132540390) has the molecular formula C74H79N3OSi3 and a molecular weight of 1110.72 g/mol. Its IUPAC name is 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane
PubChem CID132540390
Molecular FormulaC74H79N3OSi3
Molecular Weight1110.72 g/mol
Exact Mass1109.55
IUPAC Name2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane
SMILESCOc1ccc(C(c2ccc(C#Cc3cccc(C#C[Si](C)(C)C)n3)cc2)(c2ccc(C#Cc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)cc2)c2ccc(C#Cc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)cc2)cc1
InChIInChI=1S/C74H79N3OSi3/c1-54(2)80(55(3)4,56(5)6)52-49-71-24-18-21-68(76-71)44-33-61-28-37-64(38-29-61)74(66-41-46-73(78-13)47-42-66,63-35-26-60(27-36-63)32-43-67-20-17-23-70(75-67)48-51-79(14,15)16)65-39-30-62(31-40-65)34-45-69-22-19-25-72(77-69)50-53-81(57(7)8,58(9)10)59(11)12/h17-31,35-42,46-47,54-59H,1-16H3
InChIKeyYVTOXJWFFXYVMY-UHFFFAOYSA-N
XLogP16.83
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.72
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane (CID 132540390) is 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane is COc1ccc(C(c2ccc(C#Cc3cccc(C#C[Si](C)(C)C)n3)cc2)(c2ccc(C#Cc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)cc2)c2ccc(C#Cc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)n3)cc2)cc1.
What is the InChIKey of 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane?
The InChIKey is YVTOXJWFFXYVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H79N3OSi3/c1-54(2)80(55(3)4,56(5)6)52-49-71-24-18-21-68(76-71)44-33-61-28-37-64(38-29-61)74(66-41-46-73(78-13)47-42-66,63-35-26-60(27-36-63)32-43-67-20-17-23-70(75-67)48-51-79(14,15)16)65-39-30-62(31-40-65)34-45-69-22-19-25-72(77-69)50-53-81(57(7)8,58(9)10)59(11)12/h17-31,35-42,46-47,54-59H,1-16H3.
What are the key properties of 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane?
2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane has a molecular weight of 1110.72 g/mol, XLogP of 16.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-[(4-methoxyphenyl)-bis[4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]methyl]phenyl]ethynyl]-2-pyridinyl]ethynyl-trimethylsilane is sourced from PubChem (CID 132540390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).