4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline

C53H75FN4O13 — CID 56850126

IUPAC4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline
SMILESCNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCC[18F])nc2)cc1
InChIInChI=1S/C53H75FN4O13/c1-55-49-13-7-45(8-14-49)3-5-47-11-17-52(57-41-47)70-39-37-65-31-29-61-23-21-59-25-27-63-33-35-67-43-51(69-20-19-54)44-68-36-34-64-28-26-60-22-24-62-30-32-66-38-40-71-53-18-12-48(42-58-53)6-4-46-9-15-50(56-2)16-10-46/h3-18,41-42,51,55-56H,19-40,43-44H2,1-2H3/b5-3+,6-4+/i54-1
InChIKeyZKBGBYNLAHHOAO-MJADJPRBSA-N
MW994.20 g/mol
LogP6.88
Rot. Bonds45

About 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline

4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline (PubChem CID 56850126) has the molecular formula C53H75FN4O13 and a molecular weight of 994.20 g/mol. Its IUPAC name is 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline
PubChem CID56850126
Molecular FormulaC53H75FN4O13
Molecular Weight994.20 g/mol
Exact Mass993.53
IUPAC Name4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline
SMILESCNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCC[18F])nc2)cc1
InChIInChI=1S/C53H75FN4O13/c1-55-49-13-7-45(8-14-49)3-5-47-11-17-52(57-41-47)70-39-37-65-31-29-61-23-21-59-25-27-63-33-35-67-43-51(69-20-19-54)44-68-36-34-64-28-26-60-22-24-62-30-32-66-38-40-71-53-18-12-48(42-58-53)6-4-46-9-15-50(56-2)16-10-46/h3-18,41-42,51,55-56H,19-40,43-44H2,1-2H3/b5-3+,6-4+/i54-1
InChIKeyZKBGBYNLAHHOAO-MJADJPRBSA-N
XLogP6.88
TPSA169.83 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.20
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
The IUPAC name of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline (CID 56850126) is 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline.
What is the SMILES notation for 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
The canonical SMILES for 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline is CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCC[18F])nc2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
The InChIKey is ZKBGBYNLAHHOAO-MJADJPRBSA-N. The full InChI is InChI=1S/C53H75FN4O13/c1-55-49-13-7-45(8-14-49)3-5-47-11-17-52(57-41-47)70-39-37-65-31-29-61-23-21-59-25-27-63-33-35-67-43-51(69-20-19-54)44-68-36-34-64-28-26-60-22-24-62-30-32-66-38-40-71-53-18-12-48(42-58-53)6-4-46-9-15-50(56-2)16-10-46/h3-18,41-42,51,55-56H,19-40,43-44H2,1-2H3/b5-3+,6-4+/i54-1.
What are the key properties of 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline?
4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline has a molecular weight of 994.20 g/mol, XLogP of 6.88, 45 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[2-[2-[2-[2-[2-[2-(2-(18F)fluoroethoxy)-3-[2-[2-[2-[2-[2-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methyl(18F)aniline is sourced from PubChem (CID 56850126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).