1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol

C24H37BO4S2 — CID 143861715

About 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol

1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol (PubChem CID 143861715) has the molecular formula C24H37BO4S2 and a molecular weight of 464.50 g/mol. Its IUPAC name is 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol.

Molecular Properties

• Compound Name: 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol
• PubChem CID: 143861715
• Molecular Formula: C24H37BO4S2
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.22
• IUPAC Name: 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol
• SMILES: CCCCCCC(O)(OCCC)c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1
• InChI: InChI=1S/C24H37BO4S2/c1-7-9-10-11-16-24(26,27-17-8-2)20-14-12-18(30-20)19-13-15-21(31-19)25-28-22(3,4)23(5,6)29-25/h12-15,26H,7-11,16-17H2,1-6H3
• InChIKey: ZANKDEFRPBITLA-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol?

The IUPAC name of 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol (CID 143861715) is 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol.

What is the SMILES notation for 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol?

The canonical SMILES for 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol is CCCCCCC(O)(OCCC)c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1.

What is the InChIKey of 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol?

The InChIKey is ZANKDEFRPBITLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BO4S2/c1-7-9-10-11-16-24(26,27-17-8-2)20-14-12-18(30-20)19-13-15-21(31-19)25-28-22(3,4)23(5,6)29-25/h12-15,26H,7-11,16-17H2,1-6H3.

What are the key properties of 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol?

1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol has a molecular weight of 464.50 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol is sourced from PubChem (CID 143861715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).