2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole

C28H30N4S2 — CID 58037423

About 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole

2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole (PubChem CID 58037423) has the molecular formula C28H30N4S2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole
• PubChem CID: 58037423
• Molecular Formula: C28H30N4S2
• Molecular Weight: 486.71 g/mol
• Exact Mass: 486.19
• IUPAC Name: 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole
• SMILES: CCCCCc1nnc(-c2ccc3c(ccc4ccc(-c5nnc(CCCCC)s5)cc43)c2)s1
• InChI: InChI=1S/C28H30N4S2/c1-3-5-7-9-25-29-31-27(33-25)21-15-16-23-20(17-21)13-11-19-12-14-22(18-24(19)23)28-32-30-26(34-28)10-8-6-4-2/h11-18H,3-10H2,1-2H3
• InChIKey: NKVOCVYYYXNBDN-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	8.50
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole?

The IUPAC name of 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole (CID 58037423) is 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole?

The canonical SMILES for 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole is CCCCCc1nnc(-c2ccc3c(ccc4ccc(-c5nnc(CCCCC)s5)cc43)c2)s1.

What is the InChIKey of 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole?

The InChIKey is NKVOCVYYYXNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4S2/c1-3-5-7-9-25-29-31-27(33-25)21-15-16-23-20(17-21)13-11-19-12-14-22(18-24(19)23)28-32-30-26(34-28)10-8-6-4-2/h11-18H,3-10H2,1-2H3.

What are the key properties of 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole?

2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole has a molecular weight of 486.71 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pentyl-5-[6-(5-pentyl-1,3,4-thiadiazol-2-yl)phenanthren-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).