5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C46H62N2S5 — CID 59638615

About 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59638615) has the molecular formula C46H62N2S5 and a molecular weight of 803.35 g/mol. Its IUPAC name is 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 59638615
• Molecular Formula: C46H62N2S5
• Molecular Weight: 803.35 g/mol
• Exact Mass: 802.35
• IUPAC Name: 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCc1c(CCCCCCCCCCCC)c(-c2ccc(-c3cc4sc(-c5ccc(C)s5)cc4s3)s2)c2nsnc2c1C
• InChI: InChI=1S/C46H62N2S5/c1-5-7-9-11-13-15-17-19-21-23-25-35-34(4)45-46(48-53-47-45)44(36(35)26-24-22-20-18-16-14-12-10-8-6-2)39-30-29-38(50-39)41-32-43-42(52-41)31-40(51-43)37-28-27-33(3)49-37/h27-32H,5-26H2,1-4H3
• InChIKey: PCDSTSXMEXDSER-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.35
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 59638615) is 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCCCc1c(CCCCCCCCCCCC)c(-c2ccc(-c3cc4sc(-c5ccc(C)s5)cc4s3)s2)c2nsnc2c1C.

What is the InChIKey of 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is PCDSTSXMEXDSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N2S5/c1-5-7-9-11-13-15-17-19-21-23-25-35-34(4)45-46(48-53-47-45)44(36(35)26-24-22-20-18-16-14-12-10-8-6-2)39-30-29-38(50-39)41-32-43-42(52-41)31-40(51-43)37-28-27-33(3)49-37/h27-32H,5-26H2,1-4H3.

What are the key properties of 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 803.35 g/mol, XLogP of 17.64, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59638615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).