2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C39H55BO2S — CID 11556185

About 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11556185) has the molecular formula C39H55BO2S and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 11556185
• Molecular Formula: C39H55BO2S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.40
• IUPAC Name: 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C39H55BO2S/c1-7-9-11-13-15-17-25-39(26-18-16-14-12-10-8-2)34-28-30(36-20-19-27-43-36)21-23-32(34)33-24-22-31(29-35(33)39)40-41-37(3,4)38(5,6)42-40/h19-24,27-29H,7-18,25-26H2,1-6H3
• InChIKey: KCJQCNRXERXIGE-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11556185) is 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3cccs3)cc21.

What is the InChIKey of 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is KCJQCNRXERXIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55BO2S/c1-7-9-11-13-15-17-25-39(26-18-16-14-12-10-8-2)34-28-30(36-20-19-27-43-36)21-23-32(34)33-24-22-31(29-35(33)39)40-41-37(3,4)38(5,6)42-40/h19-24,27-29H,7-18,25-26H2,1-6H3.

What are the key properties of 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 598.75 g/mol, XLogP of 11.48, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11556185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).