5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine

C36H44N2O4S2 — CID 101010178

About 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine

5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine (PubChem CID 101010178) has the molecular formula C36H44N2O4S2 and a molecular weight of 632.89 g/mol. Its IUPAC name is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine.

Molecular Properties

• Compound Name: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine
• PubChem CID: 101010178
• Molecular Formula: C36H44N2O4S2
• Molecular Weight: 632.89 g/mol
• Exact Mass: 632.27
• IUPAC Name: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine
• SMILES: CCCCCCCc1cc(-c2cc(CCCCCCC)c(-c3scc4c3OCCO4)cn2)ncc1-c1scc2c1OCCO2
• InChI: InChI=1S/C36H44N2O4S2/c1-3-5-7-9-11-13-25-19-29(37-21-27(25)35-33-31(23-43-35)39-15-17-41-33)30-20-26(14-12-10-8-6-4-2)28(22-38-30)36-34-32(24-44-36)40-16-18-42-34/h19-24H,3-18H2,1-2H3
• InChIKey: SYUKCJYBQPWCHZ-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 62.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.89
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine?

The IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine (CID 101010178) is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine.

What is the SMILES notation for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine?

The canonical SMILES for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine is CCCCCCCc1cc(-c2cc(CCCCCCC)c(-c3scc4c3OCCO4)cn2)ncc1-c1scc2c1OCCO2.

What is the InChIKey of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine?

The InChIKey is SYUKCJYBQPWCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4S2/c1-3-5-7-9-11-13-25-19-29(37-21-27(25)35-33-31(23-43-35)39-15-17-41-33)30-20-26(14-12-10-8-6-4-2)28(22-38-30)36-34-32(24-44-36)40-16-18-42-34/h19-24H,3-18H2,1-2H3.

What are the key properties of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine?

5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine has a molecular weight of 632.89 g/mol, XLogP of 10.17, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-heptyl-2-pyridinyl]-4-heptylpyridine is sourced from PubChem (CID 101010178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).