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

C51H25F11N4O12 — CID 58422088

IUPAC8-[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
SMILESCn1c(=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
InChIInChI=1S/C51H25F11N4O12/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/h6-15H,1-5H3
InChIKeyHTFQDGZLSLBLQS-UHFFFAOYSA-N
MW1094.75 g/mol
LogP7.44
Rot. Bonds10

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

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 (PubChem CID 58422088) has the molecular formula C51H25F11N4O12 and a molecular weight of 1094.75 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.

Molecular Properties

Compound Name8-[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
PubChem CID58422088
Molecular FormulaC51H25F11N4O12
Molecular Weight1094.75 g/mol
Exact Mass1094.13
IUPAC Name8-[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
SMILESCn1c(=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
InChIInChI=1S/C51H25F11N4O12/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/h6-15H,1-5H3
InChIKeyHTFQDGZLSLBLQS-UHFFFAOYSA-N
XLogP7.44
TPSA193.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.75
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 58422088) 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.
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?
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 is 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?
The InChIKey is HTFQDGZLSLBLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F11N4O12/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/h6-15H,1-5H3.
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?
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 has a molecular weight of 1094.75 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 16 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 is sourced from PubChem (CID 58422088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).