2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine

C40H34N4O8S2 — CID 88968250

IUPAC2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine
SMILESCOOCc1cc(-c2cc(/C=C/c3scc4c3OCCO4)ccn2)nc(-c2cc(COOC)cc(-c3cc(/C=C/c4scc5c4OCCO5)ccn3)n2)c1
InChIInChI=1S/C40H34N4O8S2/c1-45-51-21-27-17-31(29-15-25(7-9-41-29)3-5-37-39-35(23-53-37)47-11-13-49-39)43-33(19-27)34-20-28(22-52-46-2)18-32(44-34)30-16-26(8-10-42-30)4-6-38-40-36(24-54-38)48-12-14-50-40/h3-10,15-20,23-24H,11-14,21-22H2,1-2H3/b5-3+,6-4+
InChIKeyQUVGDMKWLAGYBB-GGWOSOGESA-N
MW762.87 g/mol
LogP8.43
Rot. Bonds13

About 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine

2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine (PubChem CID 88968250) has the molecular formula C40H34N4O8S2 and a molecular weight of 762.87 g/mol. Its IUPAC name is 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine.

Molecular Properties

Compound Name2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine
PubChem CID88968250
Molecular FormulaC40H34N4O8S2
Molecular Weight762.87 g/mol
Exact Mass762.18
IUPAC Name2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine
SMILESCOOCc1cc(-c2cc(/C=C/c3scc4c3OCCO4)ccn2)nc(-c2cc(COOC)cc(-c3cc(/C=C/c4scc5c4OCCO5)ccn3)n2)c1
InChIInChI=1S/C40H34N4O8S2/c1-45-51-21-27-17-31(29-15-25(7-9-41-29)3-5-37-39-35(23-53-37)47-11-13-49-39)43-33(19-27)34-20-28(22-52-46-2)18-32(44-34)30-16-26(8-10-42-30)4-6-38-40-36(24-54-38)48-12-14-50-40/h3-10,15-20,23-24H,11-14,21-22H2,1-2H3/b5-3+,6-4+
InChIKeyQUVGDMKWLAGYBB-GGWOSOGESA-N
XLogP8.43
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine?
The IUPAC name of 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine (CID 88968250) is 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine.
What is the SMILES notation for 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine?
The canonical SMILES for 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine is COOCc1cc(-c2cc(/C=C/c3scc4c3OCCO4)ccn2)nc(-c2cc(COOC)cc(-c3cc(/C=C/c4scc5c4OCCO5)ccn3)n2)c1.
What is the InChIKey of 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine?
The InChIKey is QUVGDMKWLAGYBB-GGWOSOGESA-N. The full InChI is InChI=1S/C40H34N4O8S2/c1-45-51-21-27-17-31(29-15-25(7-9-41-29)3-5-37-39-35(23-53-37)47-11-13-49-39)43-33(19-27)34-20-28(22-52-46-2)18-32(44-34)30-16-26(8-10-42-30)4-6-38-40-36(24-54-38)48-12-14-50-40/h3-10,15-20,23-24H,11-14,21-22H2,1-2H3/b5-3+,6-4+.
What are the key properties of 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine?
2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine has a molecular weight of 762.87 g/mol, XLogP of 8.43, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-6-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-(methylperoxymethyl)-2-pyridinyl]-4-(methylperoxymethyl)pyridine is sourced from PubChem (CID 88968250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).