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

C40H48N2O2S4 — CID 53242294

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

2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 53242294) has the molecular formula C40H48N2O2S4 and a molecular weight of 717.10 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 53242294
• Molecular Formula: C40H48N2O2S4
• Molecular Weight: 717.10 g/mol
• Exact Mass: 716.26
• IUPAC Name: 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(C)s2)s1
• InChI: InChI=1S/C40H48N2O2S4/c1-7-11-13-27(9-3)23-41-37(33-21-19-31(47-33)29-17-15-25(5)45-29)35-36(39(41)43)38(42(40(35)44)24-28(10-4)14-12-8-2)34-22-20-32(48-34)30-18-16-26(6)46-30/h15-22,27-28H,7-14,23-24H2,1-6H3
• InChIKey: OWRAEQYWMCTPGJ-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.10
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 53242294) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-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-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(C)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(C)s2)s1.

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

The InChIKey is OWRAEQYWMCTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O2S4/c1-7-11-13-27(9-3)23-41-37(33-21-19-31(47-33)29-17-15-25(5)45-29)35-36(39(41)43)38(42(40(35)44)24-28(10-4)14-12-8-2)34-22-20-32(48-34)30-18-16-26(6)46-30/h15-22,27-28H,7-14,23-24H2,1-6H3.

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

2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 717.10 g/mol, XLogP of 12.12, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 53242294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).