8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione

C60H73N3O2S4Se — CID 140888146

About 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione

8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione (PubChem CID 140888146) has the molecular formula C60H73N3O2S4Se and a molecular weight of 1075.49 g/mol. Its IUPAC name is 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione.

Molecular Properties

• Compound Name: 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione
• PubChem CID: 140888146
• Molecular Formula: C60H73N3O2S4Se
• Molecular Weight: 1075.49 g/mol
• Exact Mass: 1075.38
• IUPAC Name: 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione
• SMILES: CCCCCCCCCCc1cc2c(cc(CCCCCCCCCC)c3cc(-c4ccc(-c5c6c(c(-c7ccc(C)s7)c7n[se]nc57)C(=O)N(CCCCCCCC)C6=O)s4)sc32)c2sc(C)cc12
• InChI: InChI=1S/C60H73N3O2S4Se/c1-6-9-12-15-18-20-22-25-28-41-36-46-45(57-43(41)35-40(5)67-57)37-42(29-26-23-21-19-16-13-10-7-2)44-38-50(69-58(44)46)47-32-33-49(68-47)52-54-53(59(64)63(60(54)65)34-27-24-17-14-11-8-3)51(48-31-30-39(4)66-48)55-56(52)62-70-61-55/h30-33,35-38H,6-29,34H2,1-5H3
• InChIKey: HLTZWUZLFNPYOT-UHFFFAOYSA-N
• XLogP: 19.33
• TPSA: 63.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.49
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

The IUPAC name of 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione (CID 140888146) is 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione.

What is the SMILES notation for 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

The canonical SMILES for 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione is CCCCCCCCCCc1cc2c(cc(CCCCCCCCCC)c3cc(-c4ccc(-c5c6c(c(-c7ccc(C)s7)c7n[se]nc57)C(=O)N(CCCCCCCC)C6=O)s4)sc32)c2sc(C)cc12.

What is the InChIKey of 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

The InChIKey is HLTZWUZLFNPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73N3O2S4Se/c1-6-9-12-15-18-20-22-25-28-41-36-46-45(57-43(41)35-40(5)67-57)37-42(29-26-23-21-19-16-13-10-7-2)44-38-50(69-58(44)46)47-32-33-49(68-47)52-54-53(59(64)63(60(54)65)34-27-24-17-14-11-8-3)51(48-31-30-39(4)66-48)55-56(52)62-70-61-55/h30-33,35-38H,6-29,34H2,1-5H3.

What are the key properties of 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione has a molecular weight of 1075.49 g/mol, XLogP of 19.33, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione is sourced from PubChem (CID 140888146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).