ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C32H28N2O6S4 — CID 102221341

IUPACditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(-c4cccs4)s3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(-c2cccs2)s1
InChIInChI=1S/C32H28N2O6S4/c1-31(2,3)39-29(37)33-25(21-13-11-19(43-21)17-9-7-15-41-17)23-24(27(33)35)26(34(28(23)36)30(38)40-32(4,5)6)22-14-12-20(44-22)18-10-8-16-42-18/h7-16H,1-6H3
InChIKeyOZMSYUIURSHUNC-UHFFFAOYSA-N
MW664.85 g/mol
LogP8.94
Rot. Bonds4

About ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 102221341) has the molecular formula C32H28N2O6S4 and a molecular weight of 664.85 g/mol. Its IUPAC name is ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID102221341
Molecular FormulaC32H28N2O6S4
Molecular Weight664.85 g/mol
Exact Mass664.08
IUPAC Nameditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(-c4cccs4)s3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(-c2cccs2)s1
InChIInChI=1S/C32H28N2O6S4/c1-31(2,3)39-29(37)33-25(21-13-11-19(43-21)17-9-7-15-41-17)23-24(27(33)35)26(34(28(23)36)30(38)40-32(4,5)6)22-14-12-20(44-22)18-10-8-16-42-18/h7-16H,1-6H3
InChIKeyOZMSYUIURSHUNC-UHFFFAOYSA-N
XLogP8.94
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 102221341) is ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccc(-c4cccs4)s3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccc(-c2cccs2)s1.
What is the InChIKey of ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is OZMSYUIURSHUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6S4/c1-31(2,3)39-29(37)33-25(21-13-11-19(43-21)17-9-7-15-41-17)23-24(27(33)35)26(34(28(23)36)30(38)40-32(4,5)6)22-14-12-20(44-22)18-10-8-16-42-18/h7-16H,1-6H3.
What are the key properties of ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 664.85 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,6-dioxo-1,4-bis(5-thiophen-2-ylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 102221341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).