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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C51H22F14N4O12 — CID 87923202

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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCN1C(=O)C2=CC3=C(C(=C2C1=O)OC4=C(C(=C(C(=C4F)F)OC5=CC=C(C=C5)C(C6=CC=C(C=C6)OC7=C(C(=C(C(=C7F)F)OC8=C9C(=CC1=C8C(=O)N(C1=O)C)C(=O)N(C9=O)C)F)F)(C(F)(F)F)C(F)(F)F)F)F)C(=O)N(C3=O)C
InChIInChI=1S/C51H22F14N4O12/c1-66-41(70)19-13-20-24(46(75)67(2)42(20)71)35(23(19)45(66)74)80-39-31(56)27(52)37(28(53)32(39)57)78-17-9-5-15(6-10-17)49(50(60,61)62,51(63,64)65)16-7-11-18(12-8-16)79-38-29(54)33(58)40(34(59)30(38)55)81-36-25-21(43(72)68(3)47(25)76)14-22-26(36)48(77)69(4)44(22)73/h5-14H,1-4H3
InChIKeySJYYBGGFHQGPQC-UHFFFAOYSA-N
MW1148.70 g/mol
LogP8.70
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]-1,1,1,3,3,3-hexafluoropropan-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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 87923202) has the molecular formula C51H22F14N4O12 and a molecular weight of 1148.70 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]-1,1,1,3,3,3-hexafluoropropan-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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID87923202
Molecular FormulaC51H22F14N4O12
Molecular Weight1148.70 g/mol
Exact Mass1148.10
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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCN1C(=O)C2=CC3=C(C(=C2C1=O)OC4=C(C(=C(C(=C4F)F)OC5=CC=C(C=C5)C(C6=CC=C(C=C6)OC7=C(C(=C(C(=C7F)F)OC8=C9C(=CC1=C8C(=O)N(C1=O)C)C(=O)N(C9=O)C)F)F)(C(F)(F)F)C(F)(F)F)F)F)C(=O)N(C3=O)C
InChIInChI=1S/C51H22F14N4O12/c1-66-41(70)19-13-20-24(46(75)67(2)42(20)71)35(23(19)45(66)74)80-39-31(56)27(52)37(28(53)32(39)57)78-17-9-5-15(6-10-17)49(50(60,61)62,51(63,64)65)16-7-11-18(12-8-16)79-38-29(54)33(58)40(34(59)30(38)55)81-36-25-21(43(72)68(3)47(25)76)14-22-26(36)48(77)69(4)44(22)73/h5-14H,1-4H3
InChIKeySJYYBGGFHQGPQC-UHFFFAOYSA-N
XLogP8.70
TPSA186.00 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms81
Complexity2280

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.70
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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]-1,1,1,3,3,3-hexafluoropropan-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]-1,1,1,3,3,3-hexafluoropropan-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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 87923202) 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]-1,1,1,3,3,3-hexafluoropropan-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]-1,1,1,3,3,3-hexafluoropropan-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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CN1C(=O)C2=CC3=C(C(=C2C1=O)OC4=C(C(=C(C(=C4F)F)OC5=CC=C(C=C5)C(C6=CC=C(C=C6)OC7=C(C(=C(C(=C7F)F)OC8=C9C(=CC1=C8C(=O)N(C1=O)C)C(=O)N(C9=O)C)F)F)(C(F)(F)F)C(F)(F)F)F)F)C(=O)N(C3=O)C.
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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is SJYYBGGFHQGPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H22F14N4O12/c1-66-41(70)19-13-20-24(46(75)67(2)42(20)71)35(23(19)45(66)74)80-39-31(56)27(52)37(28(53)32(39)57)78-17-9-5-15(6-10-17)49(50(60,61)62,51(63,64)65)16-7-11-18(12-8-16)79-38-29(54)33(58)40(34(59)30(38)55)81-36-25-21(43(72)68(3)47(25)76)14-22-26(36)48(77)69(4)44(22)73/h5-14H,1-4H3.
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]-1,1,1,3,3,3-hexafluoropropan-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]-1,1,1,3,3,3-hexafluoropropan-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 1148.70 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 26 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]-1,1,1,3,3,3-hexafluoropropan-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 87923202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).