didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C71H86N2O5S5 — CID 135208845

About didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 135208845) has the molecular formula C71H86N2O5S5 and a molecular weight of 1207.81 g/mol. Its IUPAC name is didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

• Compound Name: didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
• PubChem CID: 135208845
• Molecular Formula: C71H86N2O5S5
• Molecular Weight: 1207.81 g/mol
• Exact Mass: 1206.51
• IUPAC Name: didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
• SMILES: CCCCCCCCCCCCOC(=O)c1c2cc(-c3ccc(-c4c(C)c(OCCCCCCCC)c(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(-c3ccccc3)sc12
• InChI: InChI=1S/C71H86N2O5S5/c1-5-8-11-14-17-19-21-23-26-35-46-77-70(74)62-53-48-59(52-39-32-29-33-40-52)81-68(53)63(71(75)78-47-36-27-24-22-20-18-15-12-9-6-2)54-49-60(82-69(54)62)56-42-44-57(80-56)61-50(4)67(76-45-34-25-16-13-10-7-3)64(66-65(61)72-83-73-66)58-43-41-55(79-58)51-37-30-28-31-38-51/h28-33,37-44,48-49H,5-27,34-36,45-47H2,1-4H3
• InChIKey: MQLZDOZJEDBNIJ-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 87.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.81
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

The IUPAC name of didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 135208845) is didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

What is the SMILES notation for didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

The canonical SMILES for didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCCCCCCCCCOC(=O)c1c2cc(-c3ccc(-c4c(C)c(OCCCCCCCC)c(-c5ccc(-c6ccccc6)s5)c5nsnc45)s3)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(-c3ccccc3)sc12.

What is the InChIKey of didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

The InChIKey is MQLZDOZJEDBNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H86N2O5S5/c1-5-8-11-14-17-19-21-23-26-35-46-77-70(74)62-53-48-59(52-39-32-29-33-40-52)81-68(53)63(71(75)78-47-36-27-24-22-20-18-15-12-9-6-2)54-49-60(82-69(54)62)56-42-44-57(80-56)61-50(4)67(76-45-34-25-16-13-10-7-3)64(66-65(61)72-83-73-66)58-43-41-55(79-58)51-37-30-28-31-38-51/h28-33,37-44,48-49H,5-27,34-36,45-47H2,1-4H3.

What are the key properties of didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 1207.81 g/mol, XLogP of 23.78, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 135208845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).