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

C46H48N2O2S4 — CID 102490119

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

1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione (PubChem CID 102490119) has the molecular formula C46H48N2O2S4 and a molecular weight of 789.17 g/mol. Its IUPAC name is 1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione.

Molecular Properties

• Compound Name: 1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione
• PubChem CID: 102490119
• Molecular Formula: C46H48N2O2S4
• Molecular Weight: 789.17 g/mol
• Exact Mass: 788.26
• IUPAC Name: 1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione
• SMILES: CCCCC(CC)CN1C(=S)C2=C(c3ccc(-c4cc5ccccc5o4)s3)N(CC(CC)CCCC)C(=S)C2=C1c1ccc(-c2cc3ccccc3o2)s1
• InChI: InChI=1S/C46H48N2O2S4/c1-5-9-15-29(7-3)27-47-43(39-23-21-37(53-39)35-25-31-17-11-13-19-33(31)49-35)41-42(45(47)51)44(48(46(41)52)28-30(8-4)16-10-6-2)40-24-22-38(54-40)36-26-32-18-12-14-20-34(32)50-36/h11-14,17-26,29-30H,5-10,15-16,27-28H2,1-4H3
• InChIKey: RYYFXRYAMYUPEQ-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.17
LogP ≤ 5	14.48
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione (CID 102490119) is 1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione.

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

The canonical SMILES for 1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione is CCCCC(CC)CN1C(=S)C2=C(c3ccc(-c4cc5ccccc5o4)s3)N(CC(CC)CCCC)C(=S)C2=C1c1ccc(-c2cc3ccccc3o2)s1.

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

The InChIKey is RYYFXRYAMYUPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O2S4/c1-5-9-15-29(7-3)27-47-43(39-23-21-37(53-39)35-25-31-17-11-13-19-33(31)49-35)41-42(45(47)51)44(48(46(41)52)28-30(8-4)16-10-6-2)40-24-22-38(54-40)36-26-32-18-12-14-20-34(32)50-36/h11-14,17-26,29-30H,5-10,15-16,27-28H2,1-4H3.

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

1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione has a molecular weight of 789.17 g/mol, XLogP of 14.48, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dithione is sourced from PubChem (CID 102490119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).