2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C39H24F6N2O6 — CID 56612456

IUPAC2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H24F6N2O6/c1-21-3-11-25(12-4-21)52-26-13-5-22(6-14-26)37(38(40,41)42,39(43,44)45)23-7-15-27(16-8-23)53-28-17-9-24(10-18-28)47-35(50)31-19-29-30(20-32(31)36(47)51)34(49)46(2)33(29)48/h3-20H,1-2H3
InChIKeyIFVIIKOHRWQQCT-UHFFFAOYSA-N
MW730.62 g/mol
LogP7.74
Rot. Bonds7

About 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 56612456) has the molecular formula C39H24F6N2O6 and a molecular weight of 730.62 g/mol. Its IUPAC name is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID56612456
Molecular FormulaC39H24F6N2O6
Molecular Weight730.62 g/mol
Exact Mass730.15
IUPAC Name2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H24F6N2O6/c1-21-3-11-25(12-4-21)52-26-13-5-22(6-14-26)37(38(40,41)42,39(43,44)45)23-7-15-27(16-8-23)53-28-17-9-24(10-18-28)47-35(50)31-19-29-30(20-32(31)36(47)51)34(49)46(2)33(29)48/h3-20H,1-2H3
InChIKeyIFVIIKOHRWQQCT-UHFFFAOYSA-N
XLogP7.74
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.62
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

2-(4-Methoxyphenyl)-5-[2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1514074
5,5'-carbonylbis[2-(2-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1366229
carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)-4,1-phenylene] diacetate
CID 1369004
N,N'-(Oxydi-p-phenylene)diphthalimide
CID 20397309
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
Oxy-bis-N(p-phenylene)-4'-(carboxy)phtalimide
CID 363539
N,N'-Bis[4-(4-aminophenoxy)phenyl]pyromellitic diimide
CID 572520
4,4'-Bis(4-fluorophthalimido) diphenyl ether
CID 85606034
2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane
CID 139055727
2,6-Bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731134
6-Methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 22943204
2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 1287405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 56612456) is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(-n5c(=O)c6cc7c(=O)n(C)c(=O)c7cc6c5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is IFVIIKOHRWQQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6N2O6/c1-21-3-11-25(12-4-21)52-26-13-5-22(6-14-26)37(38(40,41)42,39(43,44)45)23-7-15-27(16-8-23)53-28-17-9-24(10-18-28)47-35(50)31-19-29-30(20-32(31)36(47)51)34(49)46(2)33(29)48/h3-20H,1-2H3.
What are the key properties of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 730.62 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 56612456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).