4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol

C39H50N2OSi — CID 58937460

IUPAC4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCCCC/C(C#Cc1ccc(C#CC(C)(C)O)cn1)=C(\C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)nc1)CCC
InChIInChI=1S/C39H50N2OSi/c1-11-13-15-36(20-23-37-21-18-34(29-40-37)24-26-39(9,10)42)35(14-12-2)19-16-33-17-22-38(41-28-33)25-27-43(30(3)4,31(5)6)32(7)8/h17-18,21-22,28-32,42H,11-15H2,1-10H3/b36-35+
InChIKeyCMGPRYDJRSGXSM-ULDVOPSXSA-N
MW590.93 g/mol
LogP8.86
Rot. Bonds8

About 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol

4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 58937460) has the molecular formula C39H50N2OSi and a molecular weight of 590.93 g/mol. Its IUPAC name is 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID58937460
Molecular FormulaC39H50N2OSi
Molecular Weight590.93 g/mol
Exact Mass590.37
IUPAC Name4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCCCC/C(C#Cc1ccc(C#CC(C)(C)O)cn1)=C(\C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)nc1)CCC
InChIInChI=1S/C39H50N2OSi/c1-11-13-15-36(20-23-37-21-18-34(29-40-37)24-26-39(9,10)42)35(14-12-2)19-16-33-17-22-38(41-28-33)25-27-43(30(3)4,31(5)6)32(7)8/h17-18,21-22,28-32,42H,11-15H2,1-10H3/b36-35+
InChIKeyCMGPRYDJRSGXSM-ULDVOPSXSA-N
XLogP8.86
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol (CID 58937460) is 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol is CCCC/C(C#Cc1ccc(C#CC(C)(C)O)cn1)=C(\C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)nc1)CCC.
What is the InChIKey of 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is CMGPRYDJRSGXSM-ULDVOPSXSA-N. The full InChI is InChI=1S/C39H50N2OSi/c1-11-13-15-36(20-23-37-21-18-34(29-40-37)24-26-39(9,10)42)35(14-12-2)19-16-33-17-22-38(41-28-33)25-27-43(30(3)4,31(5)6)32(7)8/h17-18,21-22,28-32,42H,11-15H2,1-10H3/b36-35+.
What are the key properties of 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 590.93 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-3-butyl-4-[2-[6-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]ethynyl]hept-3-en-1-ynyl]-3-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 58937460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).