ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C84H84N6O18 — CID 139206037

IUPACditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1
InChIInChI=1S/3C28H28N2O6/c3*1-27(2,3)35-25(33)29-21(17-13-9-7-10-14-17)19-20(23(29)31)22(18-15-11-8-12-16-18)30(24(19)32)26(34)36-28(4,5)6/h3*7-16H,1-6H3
InChIKeyIBQWQKGLFUOJFS-UHFFFAOYSA-N
MW1465.62 g/mol
LogP16.09
Rot. Bonds6

About ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 139206037) has the molecular formula C84H84N6O18 and a molecular weight of 1465.62 g/mol. Its IUPAC name is ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID139206037
Molecular FormulaC84H84N6O18
Molecular Weight1465.62 g/mol
Exact Mass1464.58
IUPAC Nameditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1
InChIInChI=1S/3C28H28N2O6/c3*1-27(2,3)35-25(33)29-21(17-13-9-7-10-14-17)19-20(23(29)31)22(18-15-11-8-12-16-18)30(24(19)32)26(34)36-28(4,5)6/h3*7-16H,1-6H3
InChIKeyIBQWQKGLFUOJFS-UHFFFAOYSA-N
XLogP16.09
TPSA279.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.62
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 139206037) is ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.
What is the InChIKey of ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is IBQWQKGLFUOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H28N2O6/c3*1-27(2,3)35-25(33)29-21(17-13-9-7-10-14-17)19-20(23(29)31)22(18-15-11-8-12-16-18)30(24(19)32)26(34)36-28(4,5)6/h3*7-16H,1-6H3.
What are the key properties of ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 1465.62 g/mol, XLogP of 16.09, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 139206037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).