2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole

C22H10F8N4S2 — CID 58037248

IUPAC2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole
SMILESCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CC)s5)c(F)c(F)c4c(F)c3c2F)s1
InChIInChI=1S/C22H10F8N4S2/c1-3-5-31-33-21(35-5)11-15(25)7-9(17(27)19(11)29)14(24)8-10(13(7)23)18(28)20(30)12(16(8)26)22-34-32-6(4-2)36-22/h3-4H2,1-2H3
InChIKeyNMOSZAIJFQMGAI-UHFFFAOYSA-N
MW546.47 g/mol
LogP7.27
Rot. Bonds4

About 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole

2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole (PubChem CID 58037248) has the molecular formula C22H10F8N4S2 and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole
PubChem CID58037248
Molecular FormulaC22H10F8N4S2
Molecular Weight546.47 g/mol
Exact Mass546.02
IUPAC Name2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole
SMILESCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CC)s5)c(F)c(F)c4c(F)c3c2F)s1
InChIInChI=1S/C22H10F8N4S2/c1-3-5-31-33-21(35-5)11-15(25)7-9(17(27)19(11)29)14(24)8-10(13(7)23)18(28)20(30)12(16(8)26)22-34-32-6(4-2)36-22/h3-4H2,1-2H3
InChIKeyNMOSZAIJFQMGAI-UHFFFAOYSA-N
XLogP7.27
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole (CID 58037248) is 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole is CCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CC)s5)c(F)c(F)c4c(F)c3c2F)s1.
What is the InChIKey of 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole?
The InChIKey is NMOSZAIJFQMGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F8N4S2/c1-3-5-31-33-21(35-5)11-15(25)7-9(17(27)19(11)29)14(24)8-10(13(7)23)18(28)20(30)12(16(8)26)22-34-32-6(4-2)36-22/h3-4H2,1-2H3.
What are the key properties of 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole?
2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole has a molecular weight of 546.47 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[6-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluoroanthracen-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).