2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C66H37F6N3O8 — CID 20806757

About 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 20806757) has the molecular formula C66H37F6N3O8 and a molecular weight of 1114.02 g/mol. Its IUPAC name is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• PubChem CID: 20806757
• Molecular Formula: C66H37F6N3O8
• Molecular Weight: 1114.02 g/mol
• Exact Mass: 1113.25
• IUPAC Name: 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(C(c7ccc(Oc8ccc(N9C(=O)c%10ccc(C#Cc%11ccccc%11)cc%10C9=O)cc8)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc4)C5=O)cc3C2=O)cc1
• InChI: InChI=1S/C66H37F6N3O8/c1-38-7-18-45(19-8-38)73-59(77)53-33-12-41(36-56(53)62(73)80)42-13-34-54-57(37-42)63(81)75(60(54)78)47-22-30-51(31-23-47)83-49-26-16-44(17-27-49)64(65(67,68)69,66(70,71)72)43-14-24-48(25-15-43)82-50-28-20-46(21-29-50)74-58(76)52-32-11-40(35-55(52)61(74)79)10-9-39-5-3-2-4-6-39/h2-8,11-37H,1H3
• InChIKey: RTIGEBNJVSECIP-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 130.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.02
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 20806757) is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(C(c7ccc(Oc8ccc(N9C(=O)c%10ccc(C#Cc%11ccccc%11)cc%10C9=O)cc8)cc7)(C(F)(F)F)C(F)(F)F)cc6)cc4)C5=O)cc3C2=O)cc1.

What is the InChIKey of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The InChIKey is RTIGEBNJVSECIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H37F6N3O8/c1-38-7-18-45(19-8-38)73-59(77)53-33-12-41(36-56(53)62(73)80)42-13-34-54-57(37-42)63(81)75(60(54)78)47-22-30-51(31-23-47)83-49-26-16-44(17-27-49)64(65(67,68)69,66(70,71)72)43-14-24-48(25-15-43)82-50-28-20-46(21-29-50)74-58(76)52-32-11-40(35-55(52)61(74)79)10-9-39-5-3-2-4-6-39/h2-8,11-37H,1H3.

What are the key properties of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 1114.02 g/mol, XLogP of 14.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 20806757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).