5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione

C41H28F6N6O7 — CID 100978328

About 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione (PubChem CID 100978328) has the molecular formula C41H28F6N6O7 and a molecular weight of 830.70 g/mol. Its IUPAC name is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione
• PubChem CID: 100978328
• Molecular Formula: C41H28F6N6O7
• Molecular Weight: 830.70 g/mol
• Exact Mass: 830.19
• IUPAC Name: 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione
• SMILES: CCN(CCOc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)NC5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C41H28F6N6O7/c1-2-51(27-9-5-25(6-10-27)49-50-26-7-11-29(12-8-26)53(58)59)19-20-60-30-15-13-28(14-16-30)52-37(56)32-18-4-24(22-34(32)38(52)57)39(40(42,43)44,41(45,46)47)23-3-17-31-33(21-23)36(55)48-35(31)54/h3-18,21-22H,2,19-20H2,1H3,(H,48,54,55)/b50-49+
• InChIKey: HEJLGNDWXKVYNT-BNEIJSFPSA-N
• XLogP: 9.01
• TPSA: 163.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.70
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione (CID 100978328) is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione is CCN(CCOc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)NC5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?

The InChIKey is HEJLGNDWXKVYNT-BNEIJSFPSA-N. The full InChI is InChI=1S/C41H28F6N6O7/c1-2-51(27-9-5-25(6-10-27)49-50-26-7-11-29(12-8-26)53(58)59)19-20-60-30-15-13-28(14-16-30)52-37(56)32-18-4-24(22-34(32)38(52)57)39(40(42,43)44,41(45,46)47)23-3-17-31-33(21-23)36(55)48-35(31)54/h3-18,21-22H,2,19-20H2,1H3,(H,48,54,55)/b50-49+.

What are the key properties of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione has a molecular weight of 830.70 g/mol, XLogP of 9.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 100978328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).