bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C34H40N2O6 — CID 20743201

IUPACbis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(C(C)(C)C)cc3)N(C(=O)OC(C)(C)CC)C(=O)C2=C1c1ccccc1
InChIInChI=1S/C34H40N2O6/c1-10-33(6,7)41-30(39)35-26(21-15-13-12-14-16-21)24-25(29(35)38)27(22-17-19-23(20-18-22)32(3,4)5)36(28(24)37)31(40)42-34(8,9)11-2/h12-20H,10-11H2,1-9H3
InChIKeyRQBLAGDOWNLTAO-UHFFFAOYSA-N
MW572.70 g/mol
LogP7.44
Rot. Bonds6

About bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 20743201) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID20743201
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Namebis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(C(C)(C)C)cc3)N(C(=O)OC(C)(C)CC)C(=O)C2=C1c1ccccc1
InChIInChI=1S/C34H40N2O6/c1-10-33(6,7)41-30(39)35-26(21-15-13-12-14-16-21)24-25(29(35)38)27(22-17-19-23(20-18-22)32(3,4)5)36(28(24)37)31(40)42-34(8,9)11-2/h12-20H,10-11H2,1-9H3
InChIKeyRQBLAGDOWNLTAO-UHFFFAOYSA-N
XLogP7.44
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;bis(2-methylbutan-2-yl) 4-(3-cyanophenyl)-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;ditert-butyl 3,6-dioxo-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 160802708
[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane
CID 161238424
ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450659
2-hydroxy-2-(4-phenylphenyl)butanoic acid;hydrate
CID 117062352
2-methylbutan-2-yl 4-methyl-4-phenylpiperidine-1-carboxylate
CID 174192661
bis(2,4-dimethylpentan-3-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 68537302
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
2-methylbutan-2-yl 2-methylbenzimidazole-1-carboxylate
CID 67187186
2-methylbutan-2-yl 3,3-diphenylprop-2-enoate
CID 71318595
2-(4-phenylphenyl)-2-sulfanylbutanoic acid
CID 87170699
ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate
CID 77440920

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 20743201) is bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(C(C)(C)C)cc3)N(C(=O)OC(C)(C)CC)C(=O)C2=C1c1ccccc1.
What is the InChIKey of bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is RQBLAGDOWNLTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-10-33(6,7)41-30(39)35-26(21-15-13-12-14-16-21)24-25(29(35)38)27(22-17-19-23(20-18-22)32(3,4)5)36(28(24)37)31(40)42-34(8,9)11-2/h12-20H,10-11H2,1-9H3.
What are the key properties of bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 572.70 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 20743201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).