tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane

C55H79N3O3Si2 — CID 50942393

IUPACtert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane
SMILESCCCCCCCCOc1cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C[Si](C)(C)C(C)(C)C)n3)n2)nc(C#C[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C55H79N3O3Si2/c1-16-18-20-22-24-26-34-59-50-38-44(57-48(40-50)32-36-62(12,13)54(6,7)8)28-30-46-42-52(61-53(3,4)5)43-47(56-46)31-29-45-39-51(60-35-27-25-23-21-19-17-2)41-49(58-45)33-37-63(14,15)55(9,10)11/h38-43H,16-27,34-35H2,1-15H3
InChIKeyNVQWJBZXCRGAEX-UHFFFAOYSA-N
MW886.43 g/mol
LogP14.13
Rot. Bonds17

About tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane

tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane (PubChem CID 50942393) has the molecular formula C55H79N3O3Si2 and a molecular weight of 886.43 g/mol. Its IUPAC name is tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane
PubChem CID50942393
Molecular FormulaC55H79N3O3Si2
Molecular Weight886.43 g/mol
Exact Mass885.57
IUPAC Nametert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane
SMILESCCCCCCCCOc1cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C[Si](C)(C)C(C)(C)C)n3)n2)nc(C#C[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C55H79N3O3Si2/c1-16-18-20-22-24-26-34-59-50-38-44(57-48(40-50)32-36-62(12,13)54(6,7)8)28-30-46-42-52(61-53(3,4)5)43-47(56-46)31-29-45-39-51(60-35-27-25-23-21-19-17-2)41-49(58-45)33-37-63(14,15)55(9,10)11/h38-43H,16-27,34-35H2,1-15H3
InChIKeyNVQWJBZXCRGAEX-UHFFFAOYSA-N
XLogP14.13
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.43
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane with MolForge

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Related Compounds

1,11,14,24-Tetramethoxy-6,19-dioctoxy-29,32-diazapentacyclo[22.2.2.211,14.14,8.117,21]dotriaconta-4,6,8(32),12,17(29),18,20,25,27,30-decaen-2,9,15,22-tetrayne
CID 46221675
4-Ethoxy-2-(4-ethoxy-6-methyl-2-pyridinyl)-6-methylpyridine
CID 14975202
2,6-Bis(6-hexadecoxy-2-pyridinyl)pyridine
CID 69632074
(E)-N-[3-[6-(4-methoxy-6-methyl-2-pyridinyl)-2-pyridinyl]prop-2-ynoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765388
(E)-N-[3-[6-(6-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765404
(E)-N-[3-[6-(6-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765405
(E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765411
(E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765412
(E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-enoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765413
(E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765415
(E)-1-(4,6-dimethyl-2-pyridinyl)-N-[3-[6-(6-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]ethanimine
CID 87765423
(E)-N-[3-[6-(6-methyl-4-propan-2-yloxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
CID 87765425

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane (CID 50942393) is tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane is CCCCCCCCOc1cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C[Si](C)(C)C(C)(C)C)n3)n2)nc(C#C[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane?
The InChIKey is NVQWJBZXCRGAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79N3O3Si2/c1-16-18-20-22-24-26-34-59-50-38-44(57-48(40-50)32-36-62(12,13)54(6,7)8)28-30-46-42-52(61-53(3,4)5)43-47(56-46)31-29-45-39-51(60-35-27-25-23-21-19-17-2)41-49(58-45)33-37-63(14,15)55(9,10)11/h38-43H,16-27,34-35H2,1-15H3.
What are the key properties of tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane?
tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane has a molecular weight of 886.43 g/mol, XLogP of 14.13, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-dimethylsilane is sourced from PubChem (CID 50942393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).