5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione

C59H39F9N4O6 — CID 122551838

About 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione

5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione (PubChem CID 122551838) has the molecular formula C59H39F9N4O6 and a molecular weight of 1070.96 g/mol. Its IUPAC name is 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione
• PubChem CID: 122551838
• Molecular Formula: C59H39F9N4O6
• Molecular Weight: 1070.96 g/mol
• Exact Mass: 1070.27
• IUPAC Name: 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione
• SMILES: Cc1nc2cc(C(C)(c3ccc4oc(-c5cccc(-c6cccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(c9c(C)cc(C)c(C)c9C)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)c6)c5)nc4c3)C(F)(F)F)ccc2o1
• InChI: InChI=1S/C59H39F9N4O6/c1-28-21-29(2)49(31(4)30(28)3)72-52(74)42-18-14-39(25-44(42)54(72)76)56(58(63,64)65,59(66,67)68)38-13-17-41-43(24-38)53(75)71(51(41)73)40-12-8-10-34(23-40)33-9-7-11-35(22-33)50-70-46-27-37(16-20-48(46)78-50)55(6,57(60,61)62)36-15-19-47-45(26-36)69-32(5)77-47/h7-27H,1-6H3
• InChIKey: HNNCLGNUGQTHFS-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 126.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.96
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione (CID 122551838) is 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione is Cc1nc2cc(C(C)(c3ccc4oc(-c5cccc(-c6cccc(N7C(=O)c8ccc(C(c9ccc%10c(c9)C(=O)N(c9c(C)cc(C)c(C)c9C)C%10=O)(C(F)(F)F)C(F)(F)F)cc8C7=O)c6)c5)nc4c3)C(F)(F)F)ccc2o1.

What is the InChIKey of 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione?

The InChIKey is HNNCLGNUGQTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39F9N4O6/c1-28-21-29(2)49(31(4)30(28)3)72-52(74)42-18-14-39(25-44(42)54(72)76)56(58(63,64)65,59(66,67)68)38-13-17-41-43(24-38)53(75)71(51(41)73)40-12-8-10-34(23-40)33-9-7-11-35(22-33)50-70-46-27-37(16-20-48(46)78-50)55(6,57(60,61)62)36-15-19-47-45(26-36)69-32(5)77-47/h7-27H,1-6H3.

What are the key properties of 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione?

5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione has a molecular weight of 1070.96 g/mol, XLogP of 14.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1,3-dioxo-2-(2,3,4,6-tetramethylphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[3-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 122551838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).