9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole

C47H60BNO2 — CID 11850072

About 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole

9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole (PubChem CID 11850072) has the molecular formula C47H60BNO2 and a molecular weight of 681.81 g/mol. Its IUPAC name is 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
• PubChem CID: 11850072
• Molecular Formula: C47H60BNO2
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.47
• IUPAC Name: 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21
• InChI: InChI=1S/C47H60BNO2/c1-7-9-11-13-15-21-31-47(32-22-16-14-12-10-8-2)41-33-35(48-50-45(3,4)46(5,6)51-48)27-29-37(41)38-30-28-36(34-42(38)47)49-43-25-19-17-23-39(43)40-24-18-20-26-44(40)49/h17-20,23-30,33-34H,7-16,21-22,31-32H2,1-6H3
• InChIKey: IMQMXEDRUCTJGM-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	12.85
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 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

The IUPAC name of 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole (CID 11850072) is 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole.

What is the SMILES notation for 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

The canonical SMILES for 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole is CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.

What is the InChIKey of 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

The InChIKey is IMQMXEDRUCTJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60BNO2/c1-7-9-11-13-15-21-31-47(32-22-16-14-12-10-8-2)41-33-35(48-50-45(3,4)46(5,6)51-48)27-29-37(41)38-30-28-36(34-42(38)47)49-43-25-19-17-23-39(43)40-24-18-20-26-44(40)49/h17-20,23-30,33-34H,7-16,21-22,31-32H2,1-6H3.

What are the key properties of 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole?

9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole has a molecular weight of 681.81 g/mol, XLogP of 12.85, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole is sourced from PubChem (CID 11850072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).