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

C26H26F6N4S2 — CID 58037264

IUPAC2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole
SMILESCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(-c4nnc(CCCCCC)s4)c(F)c(F)c3c2F)s1
InChIInChI=1S/C26H26F6N4S2/c1-3-5-7-9-11-13-33-35-25(37-13)17-19(27)15-16(21(29)23(17)31)20(28)18(24(32)22(15)30)26-36-34-14(38-26)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyXNANWKCFYMGFDW-UHFFFAOYSA-N
MW572.64 g/mol
LogP8.96
Rot. Bonds12

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

2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole (PubChem CID 58037264) has the molecular formula C26H26F6N4S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole
PubChem CID58037264
Molecular FormulaC26H26F6N4S2
Molecular Weight572.64 g/mol
Exact Mass572.15
IUPAC Name2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole
SMILESCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(-c4nnc(CCCCCC)s4)c(F)c(F)c3c2F)s1
InChIInChI=1S/C26H26F6N4S2/c1-3-5-7-9-11-13-33-35-25(37-13)17-19(27)15-16(21(29)23(17)31)20(28)18(24(32)22(15)30)26-36-34-14(38-26)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyXNANWKCFYMGFDW-UHFFFAOYSA-N
XLogP8.96
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole (CID 58037264) is 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole is CCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(-c4nnc(CCCCCC)s4)c(F)c(F)c3c2F)s1.
What is the InChIKey of 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole?
The InChIKey is XNANWKCFYMGFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N4S2/c1-3-5-7-9-11-13-33-35-25(37-13)17-19(27)15-16(21(29)23(17)31)20(28)18(24(32)22(15)30)26-36-34-14(38-26)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole?
2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole has a molecular weight of 572.64 g/mol, XLogP of 8.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3,4,5,7,8-hexafluoro-6-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-5-hexyl-1,3,4-thiadiazole is sourced from PubChem (CID 58037264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).