5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione

C86H106F2N2O4S8Si2 — CID 153473115

About 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione

5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 153473115) has the molecular formula C86H106F2N2O4S8Si2 and a molecular weight of 1582.51 g/mol. Its IUPAC name is 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 153473115
• Molecular Formula: C86H106F2N2O4S8Si2
• Molecular Weight: 1582.51 g/mol
• Exact Mass: 1580.54
• IUPAC Name: 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCC(CC)CN1C(=O)c2c(C)sc(-c3ccc(-c4ccc(-c5ccc(-c6sc(-c7cc8c(-c9ccc([Si](CCCC)(CCCC)CCCC)s9)c9sc(C)cc9c(-c9ccc([Si](CCCC)(CCCC)CCCC)s9)c8s7)c7c6C(=O)N(CC(CC)CCCC)C7=O)s5)c(F)c4F)s3)c2C1=O
• InChI: InChI=1S/C86H106F2N2O4S8Si2/c1-13-23-31-55(21-9)51-89-83(91)70-54(12)96-80(73(70)84(89)92)65-37-35-61(97-65)57-33-34-58(77(88)76(57)87)62-36-38-66(98-62)81-74-75(86(94)90(85(74)93)52-56(22-10)32-24-14-2)82(102-81)67-50-60-72(64-40-42-69(100-64)104(46-28-18-6,47-29-19-7)48-30-20-8)78-59(49-53(11)95-78)71(79(60)101-67)63-39-41-68(99-63)103(43-25-15-3,44-26-16-4)45-27-17-5/h33-42,49-50,55-56H,13-32,43-48,51-52H2,1-12H3
• InChIKey: ZLBCMXLSDURZEY-UHFFFAOYSA-N
• XLogP: 28.79
• TPSA: 74.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.51
LogP ≤ 5	28.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione (CID 153473115) is 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione is CCCCC(CC)CN1C(=O)c2c(C)sc(-c3ccc(-c4ccc(-c5ccc(-c6sc(-c7cc8c(-c9ccc([Si](CCCC)(CCCC)CCCC)s9)c9sc(C)cc9c(-c9ccc([Si](CCCC)(CCCC)CCCC)s9)c8s7)c7c6C(=O)N(CC(CC)CCCC)C7=O)s5)c(F)c4F)s3)c2C1=O.

What is the InChIKey of 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is ZLBCMXLSDURZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H106F2N2O4S8Si2/c1-13-23-31-55(21-9)51-89-83(91)70-54(12)96-80(73(70)84(89)92)65-37-35-61(97-65)57-33-34-58(77(88)76(57)87)62-36-38-66(98-62)81-74-75(86(94)90(85(74)93)52-56(22-10)32-24-14-2)82(102-81)67-50-60-72(64-40-42-69(100-64)104(46-28-18-6,47-29-19-7)48-30-20-8)78-59(49-53(11)95-78)71(79(60)101-67)63-39-41-68(99-63)103(43-25-15-3,44-26-16-4)45-27-17-5/h33-42,49-50,55-56H,13-32,43-48,51-52H2,1-12H3.

What are the key properties of 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione?

5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1582.51 g/mol, XLogP of 28.79, 39 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 153473115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).