2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C59H32F6N2O6 — CID 20806756

About 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 20806756) has the molecular formula C59H32F6N2O6 and a molecular weight of 978.90 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• PubChem CID: 20806756
• Molecular Formula: C59H32F6N2O6
• Molecular Weight: 978.90 g/mol
• Exact Mass: 978.22
• IUPAC Name: 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• SMILES: O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C#Cc7ccccc7)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C59H32F6N2O6/c60-58(61,62)57(59(63,64)65,41-17-25-45(26-18-41)72-47-29-21-43(22-30-47)66-53(68)49-33-15-39(35-51(49)55(66)70)13-11-37-7-3-1-4-8-37)42-19-27-46(28-20-42)73-48-31-23-44(24-32-48)67-54(69)50-34-16-40(36-52(50)56(67)71)14-12-38-9-5-2-6-10-38/h1-10,15-36H
• InChIKey: OMYFBPOAGRGWEZ-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.90
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 20806756) is 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C#Cc7ccccc7)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

The InChIKey is OMYFBPOAGRGWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H32F6N2O6/c60-58(61,62)57(59(63,64)65,41-17-25-45(26-18-41)72-47-29-21-43(22-30-47)66-53(68)49-33-15-39(35-51(49)55(66)70)13-11-37-7-3-1-4-8-37)42-19-27-46(28-20-42)73-48-31-23-44(24-32-48)67-54(69)50-34-16-40(36-52(50)56(67)71)14-12-38-9-5-2-6-10-38/h1-10,15-36H.

What are the key properties of 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?

2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 978.90 g/mol, XLogP of 13.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 20806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).