2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C65H42F6N4O11 — CID 20679359

About 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 20679359) has the molecular formula C65H42F6N4O11 and a molecular weight of 1169.06 g/mol. Its IUPAC name is 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 20679359
• Molecular Formula: C65H42F6N4O11
• Molecular Weight: 1169.06 g/mol
• Exact Mass: 1168.28
• IUPAC Name: 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7cc(C(C)(C)C)ccc7Oc7ccc(N8C(=O)c9ccc(C(c%10ccc%11c(c%10)C(=O)N(C)C%11=O)(C(F)(F)F)C(F)(F)F)cc9C8=O)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1
• InChI: InChI=1S/C65H42F6N4O11/c1-33-6-17-40(18-7-33)84-41-19-11-38(12-20-41)74-58(80)48-31-50-51(32-49(48)59(74)81)61(83)75(60(50)82)39-15-23-43(24-16-39)86-53-30-34(62(2,3)4)10-27-52(53)85-42-21-13-37(14-22-42)73-56(78)45-26-9-36(29-47(45)57(73)79)63(64(66,67)68,65(69,70)71)35-8-25-44-46(28-35)55(77)72(5)54(44)76/h6-32H,1-5H3
• InChIKey: WGWPPVMUUMSVPC-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 180.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.06
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 20679359) is 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7cc(C(C)(C)C)ccc7Oc7ccc(N8C(=O)c9ccc(C(c%10ccc%11c(c%10)C(=O)N(C)C%11=O)(C(F)(F)F)C(F)(F)F)cc9C8=O)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1.

What is the InChIKey of 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is WGWPPVMUUMSVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42F6N4O11/c1-33-6-17-40(18-7-33)84-41-19-11-38(12-20-41)74-58(80)48-31-50-51(32-49(48)59(74)81)61(83)75(60(50)82)39-15-23-43(24-16-39)86-53-30-34(62(2,3)4)10-27-52(53)85-42-21-13-37(14-22-42)73-56(78)45-26-9-36(29-47(45)57(73)79)63(64(66,67)68,65(69,70)71)35-8-25-44-46(28-35)55(77)72(5)54(44)76/h6-32H,1-5H3.

What are the key properties of 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1169.06 g/mol, XLogP of 12.31, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-tert-butyl-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 20679359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).