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

C46H60N2O2S4 — CID 139513816

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

2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 139513816) has the molecular formula C46H60N2O2S4 and a molecular weight of 801.27 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-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-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 139513816
• Molecular Formula: C46H60N2O2S4
• Molecular Weight: 801.27 g/mol
• Exact Mass: 800.35
• IUPAC Name: 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc(C)c(C(C)C)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2cc(C)c(C(C)C)s2)s1
• InChI: InChI=1S/C46H60N2O2S4/c1-11-15-17-31(13-3)25-47-41(35-21-19-33(51-35)37-23-29(9)43(53-37)27(5)6)39-40(45(47)49)42(48(46(39)50)26-32(14-4)18-16-12-2)36-22-20-34(52-36)38-24-30(10)44(54-38)28(7)8/h19-24,27-28,31-32H,11-18,25-26H2,1-10H3
• InChIKey: GYCPPKBQIIZKPJ-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 40.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.27
LogP ≤ 5	14.37
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-(4-methyl-5-propan-2-ylthiophen-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-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 139513816) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-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-(4-methyl-5-propan-2-ylthiophen-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-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc(C)c(C(C)C)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2cc(C)c(C(C)C)s2)s1.

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

The InChIKey is GYCPPKBQIIZKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O2S4/c1-11-15-17-31(13-3)25-47-41(35-21-19-33(51-35)37-23-29(9)43(53-37)27(5)6)39-40(45(47)49)42(48(46(39)50)26-32(14-4)18-16-12-2)36-22-20-34(52-36)38-24-30(10)44(54-38)28(7)8/h19-24,27-28,31-32H,11-18,25-26H2,1-10H3.

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

2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 801.27 g/mol, XLogP of 14.37, 18 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-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 139513816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).