9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene

C61H90O16 — CID 155051621

About 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene

9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene (PubChem CID 155051621) has the molecular formula C61H90O16 and a molecular weight of 1079.37 g/mol. Its IUPAC name is 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene.

Molecular Properties

• Compound Name: 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene
• PubChem CID: 155051621
• Molecular Formula: C61H90O16
• Molecular Weight: 1079.37 g/mol
• Exact Mass: 1078.62
• IUPAC Name: 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene
• SMILES: CCCOCCOCCOOc1ccc(C2(c3ccc(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1OOCCOCCOCCC
• InChI: InChI=1S/C61H90O16/c1-11-21-64-27-29-70-37-41-74-76-56-20-16-50(46-58(56)77-75-42-38-71-30-28-65-22-12-2)61(53-43-47(59(3,4)5)13-17-51(53)52-18-14-48(44-54(52)61)60(6,7)8)49-15-19-55(72-39-35-68-33-31-66-25-23-62-9)57(45-49)73-40-36-69-34-32-67-26-24-63-10/h13-20,43-46H,11-12,21-42H2,1-10H3
• InChIKey: JPFQJUFUWSTSIT-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 147.68 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.37
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene?

The IUPAC name of 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene (CID 155051621) is 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene.

What is the SMILES notation for 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene?

The canonical SMILES for 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene is CCCOCCOCCOOc1ccc(C2(c3ccc(OCCOCCOCCOC)c(OCCOCCOCCOC)c3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1OOCCOCCOCCC.

What is the InChIKey of 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene?

The InChIKey is JPFQJUFUWSTSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H90O16/c1-11-21-64-27-29-70-37-41-74-76-56-20-16-50(46-58(56)77-75-42-38-71-30-28-65-22-12-2)61(53-43-47(59(3,4)5)13-17-51(53)52-18-14-48(44-54(52)61)60(6,7)8)49-15-19-55(72-39-35-68-33-31-66-25-23-62-9)57(45-49)73-40-36-69-34-32-67-26-24-63-10/h13-20,43-46H,11-12,21-42H2,1-10H3.

What are the key properties of 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene?

9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene has a molecular weight of 1079.37 g/mol, XLogP of 10.27, 42 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-[3,4-bis[2-(2-propoxyethoxy)ethylperoxy]phenyl]-2,7-ditert-butylfluorene is sourced from PubChem (CID 155051621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).