2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C119H134N8O19 — CID 161213424

IUPAC2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O.CC(C)(C)N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O.CC(C)(C)n1c(=O)c2cc3c(=O)n(C(C)(C)C)c(=O)c3cc2c1=O.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C39H38N2O6.C24H24N2O5.C24H24N2O4.C18H20N2O4.C14H28/c1-37(2,3)40-33(42)29-19-17-27(21-31(29)35(40)44)46-25-13-9-23(10-14-25)39(7,8)24-11-15-26(16-12-24)47-28-18-20-30-32(22-28)36(45)41(34(30)43)38(4,5)6;1-23(2,3)25-19(27)15-9-7-13(11-17(15)21(25)29)31-14-8-10-16-18(12-14)22(30)26(20(16)28)24(4,5)6;1-23(2,3)25-19(27)15-9-7-13(11-17(15)21(25)29)14-8-10-16-18(12-14)22(30)26(20(16)28)24(4,5)6;1-17(2,3)19-13(21)9-7-11-12(8-10(9)14(19)22)16(24)20(15(11)23)18(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h9-22H,1-8H3;7-12H,1-6H3;7-12H,1-6H3;7-8H,1-6H3;11-12H,7-10H2,1-6H3
InChIKeyUWNRTMJMULRTKU-UHFFFAOYSA-N
MW1980.42 g/mol
LogP23.10
Rot. Bonds9

About 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 161213424) has the molecular formula C119H134N8O19 and a molecular weight of 1980.42 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID161213424
Molecular FormulaC119H134N8O19
Molecular Weight1980.42 g/mol
Exact Mass1978.98
IUPAC Name2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O.CC(C)(C)N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O.CC(C)(C)n1c(=O)c2cc3c(=O)n(C(C)(C)C)c(=O)c3cc2c1=O.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1
InChIInChI=1S/C39H38N2O6.C24H24N2O5.C24H24N2O4.C18H20N2O4.C14H28/c1-37(2,3)40-33(42)29-19-17-27(21-31(29)35(40)44)46-25-13-9-23(10-14-25)39(7,8)24-11-15-26(16-12-24)47-28-18-20-30-32(22-28)36(45)41(34(30)43)38(4,5)6;1-23(2,3)25-19(27)15-9-7-13(11-17(15)21(25)29)31-14-8-10-16-18(12-14)22(30)26(20(16)28)24(4,5)6;1-23(2,3)25-19(27)15-9-7-13(11-17(15)21(25)29)14-8-10-16-18(12-14)22(30)26(20(16)28)24(4,5)6;1-17(2,3)19-13(21)9-7-11-12(8-10(9)14(19)22)16(24)20(15(11)23)18(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h9-22H,1-8H3;7-12H,1-6H3;7-12H,1-6H3;7-8H,1-6H3;11-12H,7-10H2,1-6H3
InChIKeyUWNRTMJMULRTKU-UHFFFAOYSA-N
XLogP23.10
TPSA330.11 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001980.42
LogP ≤ 523.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
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
[5-[2-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] trifluoromethanesulfonate;[5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)isoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] trifluoromethanesulfonate;[3-methyl-2,5-dioxo-4-(1-phenylpropyl)pyrrolidin-1-yl] trifluoromethanesulfonate;[3-methyl-4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] trifluoromethanesulfonate
CID 90718473
1,2,3,4,5,6-Hexamethylbenzene;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;1,2,3,4,5-pentamethylbenzene;1,2,4,5-tetramethylbenzene
CID 157929027
Bis(1,3-dioxoisoindol-5-yl) butanedioate;bis(1,3-dioxoisoindol-5-yl) cyclohexane-1,4-dicarboxylate;bis(1,3-dioxoisoindol-5-yl) hexanedioate;bis(1,3-dioxoisoindol-5-yl) pentanedioate;[8-(1,3-dioxoisoindole-5-carbonyl)oxy-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl] 1,3-dioxoisoindole-5-carboxylate;[5-(1,3-dioxoisoindole-5-carbonyl)oxy-2,2,3,3,4,4-hexafluoropentyl] 1,3-dioxoisoindole-5-carboxylate;[4-(1,3-dioxoisoindole-5-carbonyl)oxy-1,1,2,2,3,3,4,4-octafluorobutyl] 1,3-dioxoisoindole-5-carboxylate;[6-(1,3-dioxoisoindole-5-carbonyl)oxy-2,2,3,3,4,4,5,5-octafluorohexyl] 1,3-dioxoisoindole-5-carboxylate;[4-(1,3-dioxoisoindole-5-carbonyl)oxy-2,2,3,3-tetrafluorobutyl] 1,3-dioxoisoindole-5-carboxylate;[2-(1,3-dioxoisoindole-5-carbonyl)oxy-1,1,2,2-tetrafluoroethyl] 1,3-dioxoisoindole-5-carboxylate
CID 160523267
5-(3-Acetylbenzoyl)-2-methylisoindole-1,3-dione;5-acetyl-2-methylisoindole-1,3-dione;5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylisoindole-1,3-dione;5-methoxy-2-methylisoindole-1,3-dione
CID 161057119
Bis(1,2,3,4,5,6-hexamethylbenzene);2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-5-[2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;bis(1,3-xylene)
CID 161269545
4,10-Dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;2-[(2,4-dimethylphenoxy)methyl]oxirane;2-ethenoxyethyl 3,5-dimethylbenzoate;tris(1,2,3,4,5,6-hexamethylbenzene);methane;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-methyl-5-[2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione;yttrium
CID 161435334
CID 164978006
CID 164978006
2-[4-[8-[4-[5-[2-[4-[8-[4-[5-[2-[4-[8-[4-[5-[2-[4-[8-[4-[5-[2-[4-[8-[4-[1,3-Dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]phenyl]-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 168088002
5,5'-Oxybis(2,2'-biisoindole-1,1',3,3'-tetrone)
CID 2832570
2-Methyl-5-[4-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxy-2,3,5-triphenylphenyl]-2,3,6-triphenylphenoxy]isoindole-1,3-dione
CID 19797769

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 161213424) is 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O.CC(C)(C)N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2C1=O.CC(C)(C)n1c(=O)c2cc3c(=O)n(C(C)(C)C)c(=O)c3cc2c1=O.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1.
What is the InChIKey of 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is UWNRTMJMULRTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O6.C24H24N2O5.C24H24N2O4.C18H20N2O4.C14H28/c1-37(2,3)40-33(42)29-19-17-27(21-31(29)35(40)44)46-25-13-9-23(10-14-25)39(7,8)24-11-15-26(16-12-24)47-28-18-20-30-32(22-28)36(45)41(34(30)43)38(4,5)6;1-23(2,3)25-19(27)15-9-7-13(11-17(15)21(25)29)31-14-8-10-16-18(12-14)22(30)26(20(16)28)24(4,5)6;1-23(2,3)25-19(27)15-9-7-13(11-17(15)21(25)29)14-8-10-16-18(12-14)22(30)26(20(16)28)24(4,5)6;1-17(2,3)19-13(21)9-7-11-12(8-10(9)14(19)22)16(24)20(15(11)23)18(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h9-22H,1-8H3;7-12H,1-6H3;7-12H,1-6H3;7-8H,1-6H3;11-12H,7-10H2,1-6H3.
What are the key properties of 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1980.42 g/mol, XLogP of 23.10, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;2-tert-butyl-5-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyisoindole-1,3-dione;2-tert-butyl-5-[4-[2-[4-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;1,4-ditert-butylcyclohexane;2,6-ditert-butylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 161213424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).