5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione

C60H40F6N6O8 — CID 101222653

About 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione (PubChem CID 101222653) has the molecular formula C60H40F6N6O8 and a molecular weight of 1087.00 g/mol. Its IUPAC name is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]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-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione
• PubChem CID: 101222653
• Molecular Formula: C60H40F6N6O8
• Molecular Weight: 1087.00 g/mol
• Exact Mass: 1086.28
• IUPAC Name: 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione
• SMILES: CCN(CCOc1ccc(C2(c3ccc(O)c(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)NC7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)c3ccccc3-c3ccccc32)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C60H40F6N6O8/c1-2-70(40-20-16-38(17-21-40)68-69-39-18-22-41(23-19-39)72(78)79)29-30-80-42-24-11-34(12-25-42)57(49-9-5-3-7-43(49)44-8-4-6-10-50(44)57)35-15-28-52(73)51(33-35)71-55(76)46-27-14-37(32-48(46)56(71)77)58(59(61,62)63,60(64,65)66)36-13-26-45-47(31-36)54(75)67-53(45)74/h3-28,31-33,73H,2,29-30H2,1H3,(H,67,74,75)/b69-68+
• InChIKey: MYBVCDKATIHLJH-UDIGIERUSA-N
• XLogP: 13.08
• TPSA: 184.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.00
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]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-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione (CID 101222653) is 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]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-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]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-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione is CCN(CCOc1ccc(C2(c3ccc(O)c(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)NC7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c3)c3ccccc3-c3ccccc32)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-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione?

The InChIKey is MYBVCDKATIHLJH-UDIGIERUSA-N. The full InChI is InChI=1S/C60H40F6N6O8/c1-2-70(40-20-16-38(17-21-40)68-69-39-18-22-41(23-19-39)72(78)79)29-30-80-42-24-11-34(12-25-42)57(49-9-5-3-7-43(49)44-8-4-6-10-50(44)57)35-15-28-52(73)51(33-35)71-55(76)46-27-14-37(32-48(46)56(71)77)58(59(61,62)63,60(64,65)66)36-13-26-45-47(31-36)54(75)67-53(45)74/h3-28,31-33,73H,2,29-30H2,1H3,(H,67,74,75)/b69-68+.

What are the key properties of 5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione?

5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione has a molecular weight of 1087.00 g/mol, XLogP of 13.08, 14 rotatable bonds, 2 hydrogen bond donors, and 11 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-[5-[9-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]fluoren-9-yl]-2-hydroxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 101222653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).