3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione

C55H77N3O4S4 — CID 58261106

About 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione

3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 58261106) has the molecular formula C55H77N3O4S4 and a molecular weight of 972.51 g/mol. Its IUPAC name is 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 58261106
• Molecular Formula: C55H77N3O4S4
• Molecular Weight: 972.51 g/mol
• Exact Mass: 971.48
• IUPAC Name: 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCC(CC)CC(CC(CC)CCCC)n1c2cc(C)sc2c2sc(-c3sc(-c4sc(C)c5c4C(=O)N(CC(CC)CCCC)C5=O)c4c3C(=O)N(CC(CC)CCCC)C4=O)cc21
• InChI: InChI=1S/C55H77N3O4S4/c1-11-19-23-35(15-5)28-39(29-36(16-6)24-20-12-2)58-40-27-33(9)63-47(40)48-41(58)30-42(65-48)49-45-46(55(62)57(54(45)61)32-38(18-8)26-22-14-4)51(66-49)50-44-43(34(10)64-50)52(59)56(53(44)60)31-37(17-7)25-21-13-3/h27,30,35-39H,11-26,28-29,31-32H2,1-10H3
• InChIKey: OUKNOISCAJSRPB-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 79.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.51
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione (CID 58261106) is 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione is CCCCC(CC)CC(CC(CC)CCCC)n1c2cc(C)sc2c2sc(-c3sc(-c4sc(C)c5c4C(=O)N(CC(CC)CCCC)C5=O)c4c3C(=O)N(CC(CC)CCCC)C4=O)cc21.

What is the InChIKey of 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is OUKNOISCAJSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H77N3O4S4/c1-11-19-23-35(15-5)28-39(29-36(16-6)24-20-12-2)58-40-27-33(9)63-47(40)48-41(58)30-42(65-48)49-45-46(55(62)57(54(45)61)32-38(18-8)26-22-14-4)51(66-49)50-44-43(34(10)64-50)52(59)56(53(44)60)31-37(17-7)25-21-13-3/h27,30,35-39H,11-26,28-29,31-32H2,1-10H3.

What are the key properties of 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?

3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 972.51 g/mol, XLogP of 17.37, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58261106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).