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

C44H26F12N2O5 — CID 59992712

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

5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 59992712) has the molecular formula C44H26F12N2O5 and a molecular weight of 890.68 g/mol. Its IUPAC name is 5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 59992712
• Molecular Formula: C44H26F12N2O5
• Molecular Weight: 890.68 g/mol
• Exact Mass: 890.17
• IUPAC Name: 5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CC(=O)c1cc(C)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(C(c6ccc(C)cc6)(C(F)(F)F)C(F)(F)F)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C44H26F12N2O5/c1-21-4-6-25(7-5-21)39(41(45,46)47,42(48,49)50)26-8-12-29(13-9-26)57-35(60)31-14-10-27(19-33(31)37(57)62)40(43(51,52)53,44(54,55)56)28-11-15-32-34(20-28)38(63)58(36(32)61)30-17-22(2)16-24(18-30)23(3)59/h4-20H,1-3H3
• InChIKey: WCLDZYGBBPONCN-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.68
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione (CID 59992712) is 5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione is CC(=O)c1cc(C)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(C(c6ccc(C)cc6)(C(F)(F)F)C(F)(F)F)cc4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

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

The InChIKey is WCLDZYGBBPONCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F12N2O5/c1-21-4-6-25(7-5-21)39(41(45,46)47,42(48,49)50)26-8-12-29(13-9-26)57-35(60)31-14-10-27(19-33(31)37(57)62)40(43(51,52)53,44(54,55)56)28-11-15-32-34(20-28)38(63)58(36(32)61)30-17-22(2)16-24(18-30)23(3)59/h4-20H,1-3H3.

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

5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 890.68 g/mol, XLogP of 10.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3-acetyl-5-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59992712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).