3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate

C113H164N2O34 — CID 102531735

About 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate

3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate (PubChem CID 102531735) has the molecular formula C113H164N2O34 and a molecular weight of 2094.54 g/mol. Its IUPAC name is 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate.

Molecular Properties

• Compound Name: 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate
• PubChem CID: 102531735
• Molecular Formula: C113H164N2O34
• Molecular Weight: 2094.54 g/mol
• Exact Mass: 2093.12
• IUPAC Name: 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOCCOCCOC)c1ccc(C#Cc2ccc3c(c2)C(CCCOC(=O)c2ccc(C(C)=O)cc2)(CCCOC(=O)c2ccc(C(C)=O)cc2)c2cc(C#Cc4ccc(N(CCOCCOCCOCCOCCOCCOCCOC)CCOCCOCCOCCOCCOCCOCCOC)cc4)ccc2-3)cc1
• InChI: InChI=1S/C113H164N2O34/c1-95(116)101-19-23-103(24-20-101)111(118)148-39-7-33-113(34-8-40-149-112(119)104-25-21-102(22-26-104)96(2)117)109-93-99(11-9-97-13-27-105(28-14-97)114(35-41-124-53-57-132-69-73-140-85-89-144-81-77-136-65-61-128-49-45-120-3)36-42-125-54-58-133-70-74-141-86-90-145-82-78-137-66-62-129-50-46-121-4)17-31-107(109)108-32-18-100(94-110(108)113)12-10-98-15-29-106(30-16-98)115(37-43-126-55-59-134-71-75-142-87-91-146-83-79-138-67-63-130-51-47-122-5)38-44-127-56-60-135-72-76-143-88-92-147-84-80-139-68-64-131-52-48-123-6/h13-32,93-94H,7-8,33-92H2,1-6H3
• InChIKey: CONOINHLMYSYPU-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 351.66 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 98
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2094.54
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate?

The IUPAC name of 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate (CID 102531735) is 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate.

What is the SMILES notation for 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate?

The canonical SMILES for 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate is COCCOCCOCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOCCOCCOC)c1ccc(C#Cc2ccc3c(c2)C(CCCOC(=O)c2ccc(C(C)=O)cc2)(CCCOC(=O)c2ccc(C(C)=O)cc2)c2cc(C#Cc4ccc(N(CCOCCOCCOCCOCCOCCOCCOC)CCOCCOCCOCCOCCOCCOCCOC)cc4)ccc2-3)cc1.

What is the InChIKey of 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate?

The InChIKey is CONOINHLMYSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H164N2O34/c1-95(116)101-19-23-103(24-20-101)111(118)148-39-7-33-113(34-8-40-149-112(119)104-25-21-102(22-26-104)96(2)117)109-93-99(11-9-97-13-27-105(28-14-97)114(35-41-124-53-57-132-69-73-140-85-89-144-81-77-136-65-61-128-49-45-120-3)36-42-125-54-58-133-70-74-141-86-90-145-82-78-137-66-62-129-50-46-121-4)17-31-107(109)108-32-18-100(94-110(108)113)12-10-98-15-29-106(30-16-98)115(37-43-126-55-59-134-71-75-142-87-91-146-83-79-138-67-63-130-51-47-122-5)38-44-127-56-60-135-72-76-143-88-92-147-84-80-139-68-64-131-52-48-123-6/h13-32,93-94H,7-8,33-92H2,1-6H3.

What are the key properties of 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate?

3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate has a molecular weight of 2094.54 g/mol, XLogP of 11.03, 98 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-(4-acetylbenzoyl)oxypropyl]-2,7-bis[2-[4-[bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]phenyl]ethynyl]fluoren-9-yl]propyl 4-acetylbenzoate is sourced from PubChem (CID 102531735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).