4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine

C34H40N2O4S2 — CID 102597472

About 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine

4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine (PubChem CID 102597472) has the molecular formula C34H40N2O4S2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine.

Molecular Properties

• Compound Name: 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine
• PubChem CID: 102597472
• Molecular Formula: C34H40N2O4S2
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.24
• IUPAC Name: 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine
• SMILES: CCCCCCc1sc(-c2ccnc(-c3cc(-c4sc(CCCCCC)c5c4OCCO5)ccn3)c2)c2c1OCCO2
• InChI: InChI=1S/C34H40N2O4S2/c1-3-5-7-9-11-27-29-31(39-19-17-37-29)33(41-27)23-13-15-35-25(21-23)26-22-24(14-16-36-26)34-32-30(38-18-20-40-32)28(42-34)12-10-8-6-4-2/h13-16,21-22H,3-12,17-20H2,1-2H3
• InChIKey: VJDTVYPXIVNIGZ-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 62.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	9.39
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 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine?

The IUPAC name of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine (CID 102597472) is 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine.

What is the SMILES notation for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine?

The canonical SMILES for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine is CCCCCCc1sc(-c2ccnc(-c3cc(-c4sc(CCCCCC)c5c4OCCO5)ccn3)c2)c2c1OCCO2.

What is the InChIKey of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine?

The InChIKey is VJDTVYPXIVNIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4S2/c1-3-5-7-9-11-27-29-31(39-19-17-37-29)33(41-27)23-13-15-35-25(21-23)26-22-24(14-16-36-26)34-32-30(38-18-20-40-32)28(42-34)12-10-8-6-4-2/h13-16,21-22H,3-12,17-20H2,1-2H3.

What are the key properties of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine?

4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine has a molecular weight of 604.84 g/mol, XLogP of 9.39, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 102597472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).