2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole

C24H14F8N4S2 — CID 58037263

IUPAC2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2c(F)c(F)c3c(c2F)c(F)c(F)c2c(F)c(F)c(-c4nnc(CCC)s4)c(F)c23)s1
InChIInChI=1S/C24H14F8N4S2/c1-3-5-7-33-35-23(37-7)13-15(25)9-10-11(18(28)19(29)12(9)20(30)22(13)32)16(26)14(21(31)17(10)27)24-36-34-8(38-24)6-4-2/h3-6H2,1-2H3
InChIKeyPJTWCZGYHXUVJW-UHFFFAOYSA-N
MW574.52 g/mol
LogP8.05
Rot. Bonds6

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

2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole (PubChem CID 58037263) has the molecular formula C24H14F8N4S2 and a molecular weight of 574.52 g/mol. Its IUPAC name is 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole
PubChem CID58037263
Molecular FormulaC24H14F8N4S2
Molecular Weight574.52 g/mol
Exact Mass574.05
IUPAC Name2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2c(F)c(F)c3c(c2F)c(F)c(F)c2c(F)c(F)c(-c4nnc(CCC)s4)c(F)c23)s1
InChIInChI=1S/C24H14F8N4S2/c1-3-5-7-33-35-23(37-7)13-15(25)9-10-11(18(28)19(29)12(9)20(30)22(13)32)16(26)14(21(31)17(10)27)24-36-34-8(38-24)6-4-2/h3-6H2,1-2H3
InChIKeyPJTWCZGYHXUVJW-UHFFFAOYSA-N
XLogP8.05
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 58.05
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole (CID 58037263) is 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole is CCCc1nnc(-c2c(F)c(F)c3c(c2F)c(F)c(F)c2c(F)c(F)c(-c4nnc(CCC)s4)c(F)c23)s1.
What is the InChIKey of 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
The InChIKey is PJTWCZGYHXUVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F8N4S2/c1-3-5-7-33-35-23(37-7)13-15(25)9-10-11(18(28)19(29)12(9)20(30)22(13)32)16(26)14(21(31)17(10)27)24-36-34-8(38-24)6-4-2/h3-6H2,1-2H3.
What are the key properties of 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole has a molecular weight of 574.52 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,4,5,6,8,9,10-octafluoro-7-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 58037263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).