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

C68H82N2O4S7 — CID 121480318

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

3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 121480318) has the molecular formula C68H82N2O4S7 and a molecular weight of 1215.88 g/mol. Its IUPAC name is 3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 121480318
• Molecular Formula: C68H82N2O4S7
• Molecular Weight: 1215.88 g/mol
• Exact Mass: 1214.43
• IUPAC Name: 3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCN1C(=O)c2c(C)sc(-c3ccc(-c4sc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5c4C(=O)N(CCCCCCCC)C5=O)s3)c2C1=O
• InChI: InChI=1S/C68H82N2O4S7/c1-9-15-19-21-23-25-35-69-65(71)54-42(8)76-62(57(54)66(69)72)51-33-34-52(79-51)63-58-59(68(74)70(67(58)73)36-26-24-22-20-16-10-2)64(81-63)53-40-48-56(50-32-30-46(78-50)39-44(14-6)28-18-12-4)60-47(37-41(7)75-60)55(61(48)80-53)49-31-29-45(77-49)38-43(13-5)27-17-11-3/h29-34,37,40,43-44H,9-28,35-36,38-39H2,1-8H3
• InChIKey: FJRTUXPWFRMQTI-UHFFFAOYSA-N
• XLogP: 22.81
• TPSA: 74.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.88
LogP ≤ 5	22.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 121480318) is 3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.

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

The canonical SMILES for 3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2c(C)sc(-c3ccc(-c4sc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(C)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5c4C(=O)N(CCCCCCCC)C5=O)s3)c2C1=O.

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

The InChIKey is FJRTUXPWFRMQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82N2O4S7/c1-9-15-19-21-23-25-35-69-65(71)54-42(8)76-62(57(54)66(69)72)51-33-34-52(79-51)63-58-59(68(74)70(67(58)73)36-26-24-22-20-16-10-2)64(81-63)53-40-48-56(50-32-30-46(78-50)39-44(14-6)28-18-12-4)60-47(37-41(7)75-60)55(61(48)80-53)49-31-29-45(77-49)38-43(13-5)27-17-11-3/h29-34,37,40,43-44H,9-28,35-36,38-39H2,1-8H3.

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

3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1215.88 g/mol, XLogP of 22.81, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 121480318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).