8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C48H22F8N4O14S — CID 58422096

IUPAC8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(Oc6c(F)c(F)c(Oc7c8c(=O)n(C)c(=O)c8cc8c(=O)n(C)c(=O)c78)c(F)c6F)cc5)cc4)c(F)c3F)c2c1=O
InChIInChI=1S/C48H22F8N4O14S/c1-57-41(61)19-13-20-24(46(66)58(2)42(20)62)35(23(19)45(57)65)73-39-31(53)27(49)37(28(50)32(39)54)71-15-5-9-17(10-6-15)75(69,70)18-11-7-16(8-12-18)72-38-29(51)33(55)40(34(56)30(38)52)74-36-25-21(43(63)59(3)47(25)67)14-22-26(36)48(68)60(4)44(22)64/h5-14H,1-4H3
InChIKeyCSWNQAYWXJILLH-UHFFFAOYSA-N
MW1062.77 g/mol
LogP5.40
Rot. Bonds10

About 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58422096) has the molecular formula C48H22F8N4O14S and a molecular weight of 1062.77 g/mol. Its IUPAC name is 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58422096
Molecular FormulaC48H22F8N4O14S
Molecular Weight1062.77 g/mol
Exact Mass1062.07
IUPAC Name8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(Oc6c(F)c(F)c(Oc7c8c(=O)n(C)c(=O)c8cc8c(=O)n(C)c(=O)c78)c(F)c6F)cc5)cc4)c(F)c3F)c2c1=O
InChIInChI=1S/C48H22F8N4O14S/c1-57-41(61)19-13-20-24(46(66)58(2)42(20)62)35(23(19)45(57)65)73-39-31(53)27(49)37(28(50)32(39)54)71-15-5-9-17(10-6-15)75(69,70)18-11-7-16(8-12-18)72-38-29(51)33(55)40(34(56)30(38)52)74-36-25-21(43(63)59(3)47(25)67)14-22-26(36)48(68)60(4)44(22)64/h5-14H,1-4H3
InChIKeyCSWNQAYWXJILLH-UHFFFAOYSA-N
XLogP5.40
TPSA227.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58422096) is 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cn1c(=O)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(Oc6c(F)c(F)c(Oc7c8c(=O)n(C)c(=O)c8cc8c(=O)n(C)c(=O)c78)c(F)c6F)cc5)cc4)c(F)c3F)c2c1=O.
What is the InChIKey of 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is CSWNQAYWXJILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22F8N4O14S/c1-57-41(61)19-13-20-24(46(66)58(2)42(20)62)35(23(19)45(57)65)73-39-31(53)27(49)37(28(50)32(39)54)71-15-5-9-17(10-6-15)75(69,70)18-11-7-16(8-12-18)72-38-29(51)33(55)40(34(56)30(38)52)74-36-25-21(43(63)59(3)47(25)67)14-22-26(36)48(68)60(4)44(22)64/h5-14H,1-4H3.
What are the key properties of 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1062.77 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]sulfonylphenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58422096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).