4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde

C39H48N2O3S2 — CID 155758085

About 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde

4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde (PubChem CID 155758085) has the molecular formula C39H48N2O3S2 and a molecular weight of 656.96 g/mol. Its IUPAC name is 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde.

Molecular Properties

• Compound Name: 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde
• PubChem CID: 155758085
• Molecular Formula: C39H48N2O3S2
• Molecular Weight: 656.96 g/mol
• Exact Mass: 656.31
• IUPAC Name: 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4c(C)cc(C=O)cc4C)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
• InChI: InChI=1S/C39H48N2O3S2/c1-7-11-14-27(9-3)22-40-36(31-16-13-19-45-31)34-35(39(40)44)37(41(38(34)43)23-28(10-4)15-12-8-2)32-18-17-30(46-32)33-25(5)20-29(24-42)21-26(33)6/h13,16-21,24,27-28H,7-12,14-15,22-23H2,1-6H3
• InChIKey: ZNLDCDNJWAMWFW-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.96
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde?

The IUPAC name of 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde (CID 155758085) is 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde.

What is the SMILES notation for 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde?

The canonical SMILES for 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4c(C)cc(C=O)cc4C)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.

What is the InChIKey of 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde?

The InChIKey is ZNLDCDNJWAMWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O3S2/c1-7-11-14-27(9-3)22-40-36(31-16-13-19-45-31)34-35(39(40)44)37(41(38(34)43)23-28(10-4)15-12-8-2)32-18-17-30(46-32)33-25(5)20-29(24-42)21-26(33)6/h13,16-21,24,27-28H,7-12,14-15,22-23H2,1-6H3.

What are the key properties of 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde?

4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde has a molecular weight of 656.96 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 155758085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).