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

C51H28F8N4O12 — CID 58422090

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]propan-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)(C)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/C51H28F8N4O12/c1-51(2,17-7-11-19(12-8-17)72-39-29(52)33(56)41(34(57)30(39)53)74-37-25-21(43(64)60(3)47(25)68)15-22-26(37)48(69)61(4)44(22)65)18-9-13-20(14-10-18)73-40-31(54)35(58)42(36(59)32(40)55)75-38-27-23(45(66)62(5)49(27)70)16-24-28(38)50(71)63(6)46(24)67/h7-16H,1-6H3
InChIKeyHVGFRTIDXWAVMK-UHFFFAOYSA-N
MW1040.78 g/mol
LogP6.89
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]propan-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]propan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58422090) has the molecular formula C51H28F8N4O12 and a molecular weight of 1040.78 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]propan-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]propan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58422090
Molecular FormulaC51H28F8N4O12
Molecular Weight1040.78 g/mol
Exact Mass1040.16
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]propan-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)(C)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/C51H28F8N4O12/c1-51(2,17-7-11-19(12-8-17)72-39-29(52)33(56)41(34(57)30(39)53)74-37-25-21(43(64)60(3)47(25)68)15-22-26(37)48(69)61(4)44(22)65)18-9-13-20(14-10-18)73-40-31(54)35(58)42(36(59)32(40)55)75-38-27-23(45(66)62(5)49(27)70)16-24-28(38)50(71)63(6)46(24)67/h7-16H,1-6H3
InChIKeyHVGFRTIDXWAVMK-UHFFFAOYSA-N
XLogP6.89
TPSA193.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.78
LogP ≤ 56.89
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]propan-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]propan-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]propan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58422090) 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]propan-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]propan-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]propan-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)(C)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-[2-[4-[4-(2,6-dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]propan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is HVGFRTIDXWAVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28F8N4O12/c1-51(2,17-7-11-19(12-8-17)72-39-29(52)33(56)41(34(57)30(39)53)74-37-25-21(43(64)60(3)47(25)68)15-22-26(37)48(69)61(4)44(22)65)18-9-13-20(14-10-18)73-40-31(54)35(58)42(36(59)32(40)55)75-38-27-23(45(66)62(5)49(27)70)16-24-28(38)50(71)63(6)46(24)67/h7-16H,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]propan-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]propan-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 1040.78 g/mol, XLogP of 6.89, 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]propan-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 58422090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).