4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C90H92Br2N4O4S10 — CID 132500339

About 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 132500339) has the molecular formula C90H92Br2N4O4S10 and a molecular weight of 1774.23 g/mol. Its IUPAC name is 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 132500339
• Molecular Formula: C90H92Br2N4O4S10
• Molecular Weight: 1774.23 g/mol
• Exact Mass: 1770.27
• IUPAC Name: 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C/c5ccc(-c6c7cc(Br)sc7c(-c7ccc(/C=C/c8ccc(-c9ccc(C%10=C%11C(=O)N(CC(CC)CCCC)C(c%12cccs%12)=C%11C(=O)N%10CC(CC)CCCC)s9)s8)s7)c7cc(Br)sc67)s5)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1
• InChI: InChI=1S/C90H92Br2N4O4S10/c1-9-17-23-53(13-5)49-93-81(69-27-21-45-101-69)77-79(89(93)99)83(95(87(77)97)51-55(15-7)25-19-11-3)71-43-41-65(107-71)63-37-33-57(103-63)29-31-59-35-39-67(105-59)75-61-47-73(91)110-86(61)76(62-48-74(92)109-85(62)75)68-40-36-60(106-68)32-30-58-34-38-64(104-58)66-42-44-72(108-66)84-80-78(88(98)96(84)52-56(16-8)26-20-12-4)82(70-28-22-46-102-70)94(90(80)100)50-54(14-6)24-18-10-2/h21-22,27-48,53-56H,9-20,23-26,49-52H2,1-8H3/b31-29+,32-30+
• InChIKey: QOSPOAVJMNHERG-JWTBXLROSA-N
• XLogP: 29.62
• TPSA: 81.24 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.23
LogP ≤ 5	29.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 132500339) is 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(/C=C/c5ccc(-c6c7cc(Br)sc7c(-c7ccc(/C=C/c8ccc(-c9ccc(C%10=C%11C(=O)N(CC(CC)CCCC)C(c%12cccs%12)=C%11C(=O)N%10CC(CC)CCCC)s9)s8)s7)c7cc(Br)sc67)s5)s4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.

What is the InChIKey of 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is QOSPOAVJMNHERG-JWTBXLROSA-N. The full InChI is InChI=1S/C90H92Br2N4O4S10/c1-9-17-23-53(13-5)49-93-81(69-27-21-45-101-69)77-79(89(93)99)83(95(87(77)97)51-55(15-7)25-19-11-3)71-43-41-65(107-71)63-37-33-57(103-63)29-31-59-35-39-67(105-59)75-61-47-73(91)110-86(61)76(62-48-74(92)109-85(62)75)68-40-36-60(106-68)32-30-58-34-38-64(104-58)66-42-44-72(108-66)84-80-78(88(98)96(84)52-56(16-8)26-20-12-4)82(70-28-22-46-102-70)94(90(80)100)50-54(14-6)24-18-10-2/h21-22,27-48,53-56H,9-20,23-26,49-52H2,1-8H3/b31-29+,32-30+.

What are the key properties of 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?

4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1774.23 g/mol, XLogP of 29.62, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[(E)-2-[5-[4-[5-[(E)-2-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-2,6-dibromothieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 132500339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).