2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole

C32H38N4S2 — CID 58037405

About 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole

2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole (PubChem CID 58037405) has the molecular formula C32H38N4S2 and a molecular weight of 542.82 g/mol. Its IUPAC name is 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
• PubChem CID: 58037405
• Molecular Formula: C32H38N4S2
• Molecular Weight: 542.82 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
• SMILES: CCCCCCCc1nnc(-c2ccc3cc4ccc(-c5nnc(CCCCCCC)s5)cc4cc3c2)s1
• InChI: InChI=1S/C32H38N4S2/c1-3-5-7-9-11-13-29-33-35-31(37-29)25-17-15-23-19-24-16-18-26(21-28(24)22-27(23)20-25)32-36-34-30(38-32)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
• InChIKey: ICYCBNOVKRRVFY-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.82
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?

The IUPAC name of 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole (CID 58037405) is 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?

The canonical SMILES for 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole is CCCCCCCc1nnc(-c2ccc3cc4ccc(-c5nnc(CCCCCCC)s5)cc4cc3c2)s1.

What is the InChIKey of 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?

The InChIKey is ICYCBNOVKRRVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4S2/c1-3-5-7-9-11-13-29-33-35-31(37-29)25-17-15-23-19-24-16-18-26(21-28(24)22-27(23)20-25)32-36-34-30(38-32)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3.

What are the key properties of 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole?

2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole has a molecular weight of 542.82 g/mol, XLogP of 10.06, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).