4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole

C48H64N2S5 — CID 58121547

About 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole

4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 58121547) has the molecular formula C48H64N2S5 and a molecular weight of 829.39 g/mol. Its IUPAC name is 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
• PubChem CID: 58121547
• Molecular Formula: C48H64N2S5
• Molecular Weight: 829.39 g/mol
• Exact Mass: 828.37
• IUPAC Name: 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
• SMILES: CCCCCCc1cc(C)sc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(C)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1
• InChI: InChI=1S/C48H64N2S5/c1-7-11-15-19-23-35-29-34(6)51-45(35)41-31-37(25-21-17-13-9-3)47(53-41)48-38(26-22-18-14-10-4)32-42(54-48)46-36(24-20-16-12-8-2)30-40(52-46)39-28-27-33(5)43-44(39)50-55-49-43/h27-32H,7-26H2,1-6H3
• InChIKey: UCFAUJIKCYMAJA-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.39
LogP ≤ 5	17.71
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 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?

The IUPAC name of 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole (CID 58121547) is 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole is CCCCCCc1cc(C)sc1-c1cc(CCCCCC)c(-c2sc(-c3sc(-c4ccc(C)c5nsnc45)cc3CCCCCC)cc2CCCCCC)s1.

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

The InChIKey is UCFAUJIKCYMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N2S5/c1-7-11-15-19-23-35-29-34(6)51-45(35)41-31-37(25-21-17-13-9-3)47(53-41)48-38(26-22-18-14-10-4)32-42(54-48)46-36(24-20-16-12-8-2)30-40(52-46)39-28-27-33(5)43-44(39)50-55-49-43/h27-32H,7-26H2,1-6H3.

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

4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 829.39 g/mol, XLogP of 17.71, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 58121547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).