didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C79H116Cl2N2O6S6 — CID 90145300

About didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 90145300) has the molecular formula C79H116Cl2N2O6S6 and a molecular weight of 1453.11 g/mol. Its IUPAC name is didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

• Compound Name: didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
• PubChem CID: 90145300
• Molecular Formula: C79H116Cl2N2O6S6
• Molecular Weight: 1453.11 g/mol
• Exact Mass: 1450.65
• IUPAC Name: didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
• SMILES: CCCCCCCCCCCCCCOC(=O)c1c(-c2nc3sc(-c4sc(C)c(Cl)c4CCCCCCCCCCCCCC)nc3s2)sc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)c1Cl
• InChI: InChI=1S/C79H116Cl2N2O6S6/c1-7-11-15-19-23-27-31-33-35-39-43-47-51-59-66(80)58(6)91-70(59)73-82-75-76(94-73)83-74(95-75)72-65(79(86)89-54-50-46-42-38-34-32-28-24-20-16-12-8-2)67(81)71(93-72)62-56-61-64(78(85)88-53-49-45-41-37-30-26-22-18-14-10-4)68-60(55-57(5)90-68)63(69(61)92-62)77(84)87-52-48-44-40-36-29-25-21-17-13-9-3/h55-56H,7-54H2,1-6H3
• InChIKey: UGPUSJPILMHQAE-UHFFFAOYSA-N
• XLogP: 29.49
• TPSA: 104.68 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 54
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.11
LogP ≤ 5	29.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

The IUPAC name of didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 90145300) is didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

What is the SMILES notation for didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

The canonical SMILES for didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1c(-c2nc3sc(-c4sc(C)c(Cl)c4CCCCCCCCCCCCCC)nc3s2)sc(-c2cc3c(C(=O)OCCCCCCCCCCCC)c4sc(C)cc4c(C(=O)OCCCCCCCCCCCC)c3s2)c1Cl.

What is the InChIKey of didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

The InChIKey is UGPUSJPILMHQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H116Cl2N2O6S6/c1-7-11-15-19-23-27-31-33-35-39-43-47-51-59-66(80)58(6)91-70(59)73-82-75-76(94-73)83-74(95-75)72-65(79(86)89-54-50-46-42-38-34-32-28-24-20-16-12-8-2)67(81)71(93-72)62-56-61-64(78(85)88-53-49-45-41-37-30-26-22-18-14-10-4)68-60(55-57(5)90-68)63(69(61)92-62)77(84)87-52-48-44-40-36-29-25-21-17-13-9-3/h55-56H,7-54H2,1-6H3.

What are the key properties of didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?

didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 1453.11 g/mol, XLogP of 29.49, 54 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for didodecyl 2-[3-chloro-5-[2-(4-chloro-5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecoxycarbonylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 90145300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).