4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine

C67H100BF2NO17 — CID 123141321

About 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine

4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine (PubChem CID 123141321) has the molecular formula C67H100BF2NO17 and a molecular weight of 1240.33 g/mol. Its IUPAC name is 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine.

Molecular Properties

• Compound Name: 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine
• PubChem CID: 123141321
• Molecular Formula: C67H100BF2NO17
• Molecular Weight: 1240.33 g/mol
• Exact Mass: 1239.71
• IUPAC Name: 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine
• SMILES: COCCOCCCC1(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3cc(F)c(-c4ccc(OCCCCN)cc4)cc3F)cc21
• InChI: InChI=1S/C67H100BF2NO17/c1-65(2)66(3,4)88-68(87-65)55-14-18-58-57-17-13-54(60-52-63(69)59(51-64(60)70)53-11-15-56(16-12-53)86-24-8-7-21-71)49-61(57)67(62(58)50-55,19-9-22-74-27-25-72-5)20-10-23-75-29-30-77-33-34-79-37-38-81-41-42-83-45-46-85-48-47-84-44-43-82-40-39-80-36-35-78-32-31-76-28-26-73-6/h11-18,49-52H,7-10,19-48,71H2,1-6H3
• InChIKey: HBMZXFHXLBSMSK-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 182.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 52
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.33
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine?

The IUPAC name of 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine (CID 123141321) is 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine.

What is the SMILES notation for 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine?

The canonical SMILES for 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine is COCCOCCCC1(CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3cc(F)c(-c4ccc(OCCCCN)cc4)cc3F)cc21.

What is the InChIKey of 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine?

The InChIKey is HBMZXFHXLBSMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H100BF2NO17/c1-65(2)66(3,4)88-68(87-65)55-14-18-58-57-17-13-54(60-52-63(69)59(51-64(60)70)53-11-15-56(16-12-53)86-24-8-7-21-71)49-61(57)67(62(58)50-55,19-9-22-74-27-25-72-5)20-10-23-75-29-30-77-33-34-79-37-38-81-41-42-83-45-46-85-48-47-84-44-43-82-40-39-80-36-35-78-32-31-76-28-26-73-6/h11-18,49-52H,7-10,19-48,71H2,1-6H3.

What are the key properties of 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine?

4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine has a molecular weight of 1240.33 g/mol, XLogP of 9.03, 52 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,5-difluoro-4-[9-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-9-[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]phenoxy]butan-1-amine is sourced from PubChem (CID 123141321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).