2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C42H60BNO2 — CID 156828225

About 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 156828225) has the molecular formula C42H60BNO2 and a molecular weight of 621.76 g/mol. Its IUPAC name is 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 156828225
• Molecular Formula: C42H60BNO2
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.47
• IUPAC Name: 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(CC)ccc2-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc21
• InChI: InChI=1S/C42H60BNO2/c1-8-11-13-15-17-19-27-42(28-20-18-16-14-12-9-2)37-29-32(10-3)21-24-35(37)36-25-22-33(30-38(36)42)39-26-23-34(31-44-39)43-45-40(4,5)41(6,7)46-43/h21-26,29-31H,8-20,27-28H2,1-7H3
• InChIKey: GPOWEHGUSFWDTL-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	11.38
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-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 156828225) is 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CCCCCCCCC1(CCCCCCCC)c2cc(CC)ccc2-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc21.

What is the InChIKey of 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is GPOWEHGUSFWDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60BNO2/c1-8-11-13-15-17-19-27-42(28-20-18-16-14-12-9-2)37-29-32(10-3)21-24-35(37)36-25-22-33(30-38(36)42)39-26-23-34(31-44-39)43-45-40(4,5)41(6,7)46-43/h21-26,29-31H,8-20,27-28H2,1-7H3.

What are the key properties of 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 621.76 g/mol, XLogP of 11.38, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 156828225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).