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

C24H22F6N4S2 — CID 58037246

IUPAC2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2c(F)c(F)c(F)c3c(-c4nnc(CCCCC)s4)c(F)c(F)c(F)c23)s1
InChIInChI=1S/C24H22F6N4S2/c1-3-5-7-9-11-31-33-23(35-11)15-13-14(18(26)21(29)19(15)27)16(20(28)22(30)17(13)25)24-34-32-12(36-24)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyKJFRJHURXPBWKT-UHFFFAOYSA-N
MW544.59 g/mol
LogP8.18
Rot. Bonds10

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

2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole (PubChem CID 58037246) has the molecular formula C24H22F6N4S2 and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole
PubChem CID58037246
Molecular FormulaC24H22F6N4S2
Molecular Weight544.59 g/mol
Exact Mass544.12
IUPAC Name2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2c(F)c(F)c(F)c3c(-c4nnc(CCCCC)s4)c(F)c(F)c(F)c23)s1
InChIInChI=1S/C24H22F6N4S2/c1-3-5-7-9-11-31-33-23(35-11)15-13-14(18(26)21(29)19(15)27)16(20(28)22(30)17(13)25)24-34-32-12(36-24)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyKJFRJHURXPBWKT-UHFFFAOYSA-N
XLogP8.18
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 58.18
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_2', 'substructure': 'N/A'}

Analyze 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole (CID 58037246) is 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole is CCCCCc1nnc(-c2c(F)c(F)c(F)c3c(-c4nnc(CCCCC)s4)c(F)c(F)c(F)c23)s1.
What is the InChIKey of 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole?
The InChIKey is KJFRJHURXPBWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4S2/c1-3-5-7-9-11-31-33-23(35-11)15-13-14(18(26)21(29)19(15)27)16(20(28)22(30)17(13)25)24-34-32-12(36-24)10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole?
2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole has a molecular weight of 544.59 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,6,7,8-hexafluoro-5-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-1-yl]-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 58037246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).