3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline

C32H20N2O4S4 — CID 141288095

About 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline

3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline (PubChem CID 141288095) has the molecular formula C32H20N2O4S4 and a molecular weight of 624.79 g/mol. Its IUPAC name is 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline
• PubChem CID: 141288095
• Molecular Formula: C32H20N2O4S4
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.03
• IUPAC Name: 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline
• SMILES: c1nc2c(ccc3cc(-c4ccc(-c5scc6c5OCCO6)s4)cnc32)cc1-c1ccc(-c2scc3c2OCCO3)s1
• InChI: InChI=1S/C32H20N2O4S4/c1-2-18-12-20(24-4-6-26(42-24)32-30-22(16-40-32)36-8-10-38-30)14-34-28(18)27-17(1)11-19(13-33-27)23-3-5-25(41-23)31-29-21(15-39-31)35-7-9-37-29/h1-6,11-16H,7-10H2
• InChIKey: LKLFFNRBIBPUTR-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 62.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline?

The IUPAC name of 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline (CID 141288095) is 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline?

The canonical SMILES for 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline is c1nc2c(ccc3cc(-c4ccc(-c5scc6c5OCCO6)s4)cnc32)cc1-c1ccc(-c2scc3c2OCCO3)s1.

What is the InChIKey of 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline?

The InChIKey is LKLFFNRBIBPUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O4S4/c1-2-18-12-20(24-4-6-26(42-24)32-30-22(16-40-32)36-8-10-38-30)14-34-28(18)27-17(1)11-19(13-33-27)23-3-5-25(41-23)31-29-21(15-39-31)35-7-9-37-29/h1-6,11-16H,7-10H2.

What are the key properties of 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline?

3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline has a molecular weight of 624.79 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 141288095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).