8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene

C94H51F25N4O18S2 — CID 123972770

About 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene

8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene (PubChem CID 123972770) has the molecular formula C94H51F25N4O18S2 and a molecular weight of 2063.54 g/mol. Its IUPAC name is 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene.

Molecular Properties

• Compound Name: 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene
• PubChem CID: 123972770
• Molecular Formula: C94H51F25N4O18S2
• Molecular Weight: 2063.54 g/mol
• Exact Mass: 2062.22
• IUPAC Name: 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene
• SMILES: Cc1c(F)c(F)c(S(=O)(=O)c2c(F)c(F)c(C)c(F)c2Oc2ccc(C(C)(C)c3ccc(Oc4c(F)c(C)c(F)c(F)c4S(=O)(=O)c4c(F)c(F)c(C)c(F)c4F)cc3)cc2)c(F)c1F.Cn1c(=O)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(C(C)(c5ccc(Oc6c(F)c(F)c(Oc7c8c(=O)n(C)c(=O)c8cc8c(=O)n(C)c(=O)c78)c(F)c6F)cc5)C(F)(F)F)cc4)c(F)c3F)c2c1=O
• InChI: InChI=1S/C51H25F11N4O12.C43H26F14O6S2/c1-50(51(60,61)62,16-6-10-18(11-7-16)75-38-28(52)32(56)40(33(57)29(38)53)77-36-24-20(42(67)63(2)46(24)71)14-21-25(36)47(72)64(3)43(21)68)17-8-12-19(13-9-17)76-39-30(54)34(58)41(35(59)31(39)55)78-37-26-22(44(69)65(4)48(26)73)15-23-27(37)49(74)66(5)45(23)70;1-15-23(44)31(52)39(32(53)24(15)45)64(58,59)41-35(56)27(48)17(3)29(50)37(41)62-21-11-7-19(8-12-21)43(5,6)20-9-13-22(14-10-20)63-38-30(51)18(4)28(49)36(57)42(38)65(60,61)40-33(54)25(46)16(2)26(47)34(40)55/h6-15H,1-5H3;7-14H,1-6H3
• InChIKey: ILICYAURGRDWCH-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 279.94 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.54
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?

The IUPAC name of 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene (CID 123972770) is 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene.

What is the SMILES notation for 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?

The canonical SMILES for 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene is Cc1c(F)c(F)c(S(=O)(=O)c2c(F)c(F)c(C)c(F)c2Oc2ccc(C(C)(C)c3ccc(Oc4c(F)c(C)c(F)c(F)c4S(=O)(=O)c4c(F)c(F)c(C)c(F)c4F)cc3)cc2)c(F)c1F.Cn1c(=O)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(C(C)(c5ccc(Oc6c(F)c(F)c(Oc7c8c(=O)n(C)c(=O)c8cc8c(=O)n(C)c(=O)c78)c(F)c6F)cc5)C(F)(F)F)cc4)c(F)c3F)c2c1=O.

What is the InChIKey of 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?

The InChIKey is ILICYAURGRDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F11N4O12.C43H26F14O6S2/c1-50(51(60,61)62,16-6-10-18(11-7-16)75-38-28(52)32(56)40(33(57)29(38)53)77-36-24-20(42(67)63(2)46(24)71)14-21-25(36)47(72)64(3)43(21)68)17-8-12-19(13-9-17)76-39-30(54)34(58)41(35(59)31(39)55)78-37-26-22(44(69)65(4)48(26)73)15-23-27(37)49(74)66(5)45(23)70;1-15-23(44)31(52)39(32(53)24(15)45)64(58,59)41-35(56)27(48)17(3)29(50)37(41)62-21-11-7-19(8-12-21)43(5,6)20-9-13-22(14-10-20)63-38-30(51)18(4)28(49)36(57)42(38)65(60,61)40-33(54)25(46)16(2)26(47)34(40)55/h6-15H,1-5H3;7-14H,1-6H3.

What are the key properties of 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene?

8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene has a molecular weight of 2063.54 g/mol, XLogP of 19.88, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;1,2,4-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonyl-5-[4-[2-[4-[2,4,5-trifluoro-3-methyl-6-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 123972770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).