8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione

C56H53F2N3O4S4Se — CID 140888147

About 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione

8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione (PubChem CID 140888147) has the molecular formula C56H53F2N3O4S4Se and a molecular weight of 1077.28 g/mol. Its IUPAC name is 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione.

Molecular Properties

• Compound Name: 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione
• PubChem CID: 140888147
• Molecular Formula: C56H53F2N3O4S4Se
• Molecular Weight: 1077.28 g/mol
• Exact Mass: 1077.21
• IUPAC Name: 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione
• SMILES: CCCCC(CC)COc1ccc(-c2c3cc(-c4ccc(-c5c6c(c(-c7ccc(C)s7)c7n[se]nc57)C(=O)NC6=O)s4)sc3c(-c3ccc(OCC(CC)CCCC)c(F)c3)c3cc(C)sc23)cc1F
• InChI: InChI=1S/C56H53F2N3O4S4Se/c1-7-11-13-31(9-3)27-64-39-18-16-33(24-37(39)57)45-35-23-30(6)67-53(35)46(34-17-19-40(38(58)25-34)65-28-32(10-4)14-12-8-2)36-26-44(69-54(36)45)41-21-22-43(68-41)48-50-49(55(62)59-56(50)63)47(42-20-15-29(5)66-42)51-52(48)61-70-60-51/h15-26,31-32H,7-14,27-28H2,1-6H3,(H,59,62,63)
• InChIKey: QMFCPZGYRMGPAP-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.28
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

The IUPAC name of 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione (CID 140888147) is 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione.

What is the SMILES notation for 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

The canonical SMILES for 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione is CCCCC(CC)COc1ccc(-c2c3cc(-c4ccc(-c5c6c(c(-c7ccc(C)s7)c7n[se]nc57)C(=O)NC6=O)s4)sc3c(-c3ccc(OCC(CC)CCCC)c(F)c3)c3cc(C)sc23)cc1F.

What is the InChIKey of 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

The InChIKey is QMFCPZGYRMGPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53F2N3O4S4Se/c1-7-11-13-31(9-3)27-64-39-18-16-33(24-37(39)57)45-35-23-30(6)67-53(35)46(34-17-19-40(38(58)25-34)65-28-32(10-4)14-12-8-2)36-26-44(69-54(36)45)41-21-22-43(68-41)48-50-49(55(62)59-56(50)63)47(42-20-15-29(5)66-42)51-52(48)61-70-60-51/h15-26,31-32H,7-14,27-28H2,1-6H3,(H,59,62,63).

What are the key properties of 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione?

8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione has a molecular weight of 1077.28 g/mol, XLogP of 16.54, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[4,8-bis[4-(2-ethylhexoxy)-3-fluorophenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4-(5-methylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione is sourced from PubChem (CID 140888147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).