2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C44H46N4O2S6 — CID 67473040

About 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 67473040) has the molecular formula C44H46N4O2S6 and a molecular weight of 855.28 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 67473040
• Molecular Formula: C44H46N4O2S6
• Molecular Weight: 855.28 g/mol
• Exact Mass: 854.19
• IUPAC Name: 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ncc(-c4ccc(-c5cccs5)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ncc(-c2ccc(-c3cccs3)s2)s1
• InChI: InChI=1S/C44H46N4O2S6/c1-5-9-13-27(7-3)25-47-39(41-45-23-35(55-41)33-19-17-31(53-33)29-15-11-21-51-29)37-38(43(47)49)40(48(44(37)50)26-28(8-4)14-10-6-2)42-46-24-36(56-42)34-20-18-32(54-34)30-16-12-22-52-30/h11-12,15-24,27-28H,5-10,13-14,25-26H2,1-4H3
• InChIKey: NHYMKFXWXZPAPA-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 66.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.28
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 67473040) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ncc(-c4ccc(-c5cccs5)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ncc(-c2ccc(-c3cccs3)s2)s1.

What is the InChIKey of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is NHYMKFXWXZPAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O2S6/c1-5-9-13-27(7-3)25-47-39(41-45-23-35(55-41)33-19-17-31(53-33)29-15-11-21-51-29)37-38(43(47)49)40(48(44(37)50)26-28(8-4)14-10-6-2)42-46-24-36(56-42)34-20-18-32(54-34)30-16-12-22-52-30/h11-12,15-24,27-28H,5-10,13-14,25-26H2,1-4H3.

What are the key properties of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 855.28 g/mol, XLogP of 13.75, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazol-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 67473040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).