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)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(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)C(F)(F)F)cc4)c(F)c3F)c2c1=O
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
MW1148.72 g/mol
LogP7.98
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 1148.72 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 Weight1148.72 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)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(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)C(F)(F)F)cc4)c(F)c3F)c2c1=O
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
XLogP7.98
TPSA193.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.72
LogP ≤ 57.98
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]-1,1,1,3,3,3-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)c2cc3c(=O)n(C)c(=O)c3c(Oc3c(F)c(F)c(Oc4ccc(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)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]-1,1,1,3,3,3-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 1148.72 g/mol, XLogP of 7.98, 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]-1,1,1,3,3,3-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).