tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C35H48N2O4 — CID 90800312

IUPACtert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)(C)C.CC(C)(C)c1ccccc1.CN1C(=O)C2CC3C(=O)N(C(C)(C)c4ccccc4)C(=O)C3CC2C1=O
InChIInChI=1S/C20H22N2O4.C10H14.C5H12/c1-20(2,11-7-5-4-6-8-11)22-18(25)14-9-12-13(10-15(14)19(22)26)17(24)21(3)16(12)23;1-10(2,3)9-7-5-4-6-8-9;1-5(2,3)4/h4-8,12-15H,9-10H2,1-3H3;4-8H,1-3H3;1-4H3
InChIKeyFQDDDGOEIXJUBN-UHFFFAOYSA-N
MW560.78 g/mol
LogP6.58
Rot. Bonds2

About tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 90800312) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Nametert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID90800312
Molecular FormulaC35H48N2O4
Molecular Weight560.78 g/mol
Exact Mass560.36
IUPAC Nametert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)(C)C.CC(C)(C)c1ccccc1.CN1C(=O)C2CC3C(=O)N(C(C)(C)c4ccccc4)C(=O)C3CC2C1=O
InChIInChI=1S/C20H22N2O4.C10H14.C5H12/c1-20(2,11-7-5-4-6-8-11)22-18(25)14-9-12-13(10-15(14)19(22)26)17(24)21(3)16(12)23;1-10(2,3)9-7-5-4-6-8-9;1-5(2,3)4/h4-8,12-15H,9-10H2,1-3H3;4-8H,1-3H3;1-4H3
InChIKeyFQDDDGOEIXJUBN-UHFFFAOYSA-N
XLogP6.58
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 90800312) is tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC(C)(C)C.CC(C)(C)c1ccccc1.CN1C(=O)C2CC3C(=O)N(C(C)(C)c4ccccc4)C(=O)C3CC2C1=O.
What is the InChIKey of tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is FQDDDGOEIXJUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4.C10H14.C5H12/c1-20(2,11-7-5-4-6-8-11)22-18(25)14-9-12-13(10-15(14)19(22)26)17(24)21(3)16(12)23;1-10(2,3)9-7-5-4-6-8-9;1-5(2,3)4/h4-8,12-15H,9-10H2,1-3H3;4-8H,1-3H3;1-4H3.
What are the key properties of tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 560.78 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2,2-dimethylpropane;6-methyl-2-(2-phenylpropan-2-yl)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 90800312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).