2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone

C60H36F6N2O8 — CID 18737339

About 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone

2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone (PubChem CID 18737339) has the molecular formula C60H36F6N2O8 and a molecular weight of 1026.94 g/mol. Its IUPAC name is 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone.

Molecular Properties

• Compound Name: 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone
• PubChem CID: 18737339
• Molecular Formula: C60H36F6N2O8
• Molecular Weight: 1026.94 g/mol
• Exact Mass: 1026.24
• IUPAC Name: 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone
• SMILES: Cc1cc(C2(c3ccc(N4C(=O)c5cc6c(cc5C4=O)C(=O)CCC6=O)c(C)c3)c3ccccc3-c3ccccc32)ccc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)CCC4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C60H36F6N2O8/c1-29-23-31(13-17-47(29)67-53(73)38-16-12-34(26-42(38)54(67)74)58(59(61,62)63,60(64,65)66)33-11-15-37-39(25-33)50(70)20-19-49(37)69)57(45-9-5-3-7-35(45)36-8-4-6-10-46(36)57)32-14-18-48(30(2)24-32)68-55(75)43-27-40-41(28-44(43)56(68)76)52(72)22-21-51(40)71/h3-18,23-28H,19-22H2,1-2H3
• InChIKey: YTGYOXKYTYGYBX-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 143.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.94
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone?

The IUPAC name of 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone (CID 18737339) is 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone.

What is the SMILES notation for 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone?

The canonical SMILES for 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone is Cc1cc(C2(c3ccc(N4C(=O)c5cc6c(cc5C4=O)C(=O)CCC6=O)c(C)c3)c3ccccc3-c3ccccc32)ccc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)CCC4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.

What is the InChIKey of 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone?

The InChIKey is YTGYOXKYTYGYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F6N2O8/c1-29-23-31(13-17-47(29)67-53(73)38-16-12-34(26-42(38)54(67)74)58(59(61,62)63,60(64,65)66)33-11-15-37-39(25-33)50(70)20-19-49(37)69)57(45-9-5-3-7-35(45)36-8-4-6-10-46(36)57)32-14-18-48(30(2)24-32)68-55(75)43-27-40-41(28-44(43)56(68)76)52(72)22-21-51(40)71/h3-18,23-28H,19-22H2,1-2H3.

What are the key properties of 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone?

2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone has a molecular weight of 1026.94 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-[5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-6,7-dihydrobenzo[f]isoindole-1,3,5,8-tetrone is sourced from PubChem (CID 18737339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).