2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole

C28H30Cl6N4S2 — CID 58037317

About 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole

2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole (PubChem CID 58037317) has the molecular formula C28H30Cl6N4S2 and a molecular weight of 699.43 g/mol. Its IUPAC name is 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
• PubChem CID: 58037317
• Molecular Formula: C28H30Cl6N4S2
• Molecular Weight: 699.43 g/mol
• Exact Mass: 696.00
• IUPAC Name: 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
• SMILES: CCCCCCCc1nnc(-c2c(Cl)c(Cl)c3c(Cl)c(-c4nnc(CCCCCCC)s4)c(Cl)c(Cl)c3c2Cl)s1
• InChI: InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)22(30)20(26(34)24(17)32)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3
• InChIKey: KPSSSUTXNWFLBI-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.43
LogP ≤ 5	12.82
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': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole?

The IUPAC name of 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole (CID 58037317) is 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole?

The canonical SMILES for 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole is CCCCCCCc1nnc(-c2c(Cl)c(Cl)c3c(Cl)c(-c4nnc(CCCCCCC)s4)c(Cl)c(Cl)c3c2Cl)s1.

What is the InChIKey of 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole?

The InChIKey is KPSSSUTXNWFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl6N4S2/c1-3-5-7-9-11-13-15-35-37-27(39-15)19-21(29)17-18(23(31)25(19)33)22(30)20(26(34)24(17)32)28-38-36-16(40-28)14-12-10-8-6-4-2/h3-14H2,1-2H3.

What are the key properties of 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole?

2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole has a molecular weight of 699.43 g/mol, XLogP of 12.82, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-heptyl-5-[1,3,4,5,7,8-hexachloro-6-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).