lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C59H87B2LiO6S6 — CID 159733401

About lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 159733401) has the molecular formula C59H87B2LiO6S6 and a molecular weight of 1113.31 g/mol. Its IUPAC name is lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• PubChem CID: 159733401
• Molecular Formula: C59H87B2LiO6S6
• Molecular Weight: 1113.31 g/mol
• Exact Mass: 1112.52
• IUPAC Name: lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• SMILES: C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)s3)s2)s1.CCCCCCc1ccc(-c2ccc(-c3cccs3)s2)s1.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C24H31BO2S3.C18H20S3.C9H19BO3.C4H8O.C4H9.Li/c1-6-7-8-9-10-17-11-12-18(28-17)19-13-14-20(29-19)21-15-16-22(30-21)25-26-23(2,3)24(4,5)27-25;1-2-3-4-5-7-14-9-10-17(20-14)18-12-11-16(21-18)15-8-6-13-19-15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1;1-3-4-2;/h11-16H,6-10H2,1-5H3;6,8-13H,2-5,7H2,1H3;7H,1-6H3;1-4H2;1,3-4H2,2H3;/q;;;;-1;+1
• InChIKey: OHHPCAZAKKCLER-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 55.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.31
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The IUPAC name of lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 159733401) is lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

What is the SMILES notation for lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The canonical SMILES for lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)s3)s2)s1.CCCCCCc1ccc(-c2ccc(-c3cccs3)s2)s1.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The InChIKey is OHHPCAZAKKCLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO2S3.C18H20S3.C9H19BO3.C4H8O.C4H9.Li/c1-6-7-8-9-10-17-11-12-18(28-17)19-13-14-20(29-19)21-15-16-22(30-21)25-26-23(2,3)24(4,5)27-25;1-2-3-4-5-7-14-9-10-17(20-14)18-12-11-16(21-18)15-8-6-13-19-15;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1;1-3-4-2;/h11-16H,6-10H2,1-5H3;6,8-13H,2-5,7H2,1H3;7H,1-6H3;1-4H2;1,3-4H2,2H3;/q;;;;-1;+1.

What are the key properties of lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 1113.31 g/mol, XLogP of 16.38, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 159733401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).