tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane

C77H136F3N11S8 — CID 160551029

IUPACtris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane
SMILESC.CC.CC.CC.CC.CC(C)(C)c1cccnc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(F)(F)F.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1
InChIInChI=1S/C9H13N.C8H12S.3C7H12N2S.4C7H11NS.C2H3F3.4C2H6.CH4/c1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;3*1-5-8-6(10-9-5)7(2,3)4;4*1-7(2,3)6-4-9-5-8-6;1-2(3,4)5;4*1-2;/h4-7H,1-3H3;4-6H,1-3H3;3*1-4H3;4*4-5H,1-3H3;1H3;4*1-2H3;1H4
InChIKeyQYBNRONKOVVYBE-UHFFFAOYSA-N
MW1529.54 g/mol
LogP27.93
Rot. Bonds

About tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane

tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane (PubChem CID 160551029) has the molecular formula C77H136F3N11S8 and a molecular weight of 1529.54 g/mol. Its IUPAC name is tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane.

Molecular Properties

Compound Nametris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane
PubChem CID160551029
Molecular FormulaC77H136F3N11S8
Molecular Weight1529.54 g/mol
Exact Mass1527.87
IUPAC Nametris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane
SMILESC.CC.CC.CC.CC.CC(C)(C)c1cccnc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(F)(F)F.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1
InChIInChI=1S/C9H13N.C8H12S.3C7H12N2S.4C7H11NS.C2H3F3.4C2H6.CH4/c1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;3*1-5-8-6(10-9-5)7(2,3)4;4*1-7(2,3)6-4-9-5-8-6;1-2(3,4)5;4*1-2;/h4-7H,1-3H3;4-6H,1-3H3;3*1-4H3;4*4-5H,1-3H3;1H3;4*1-2H3;1H4
InChIKeyQYBNRONKOVVYBE-UHFFFAOYSA-N
XLogP27.93
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.54
LogP ≤ 527.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane?
The IUPAC name of tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane (CID 160551029) is tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane.
What is the SMILES notation for tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane?
The canonical SMILES for tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane is C.CC.CC.CC.CC.CC(C)(C)c1cccnc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(C)(C)c1cscn1.CC(F)(F)F.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.Cc1nsc(C(C)(C)C)n1.
What is the InChIKey of tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane?
The InChIKey is QYBNRONKOVVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C8H12S.3C7H12N2S.4C7H11NS.C2H3F3.4C2H6.CH4/c1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)7-4-5-9-6-7;3*1-5-8-6(10-9-5)7(2,3)4;4*1-7(2,3)6-4-9-5-8-6;1-2(3,4)5;4*1-2;/h4-7H,1-3H3;4-6H,1-3H3;3*1-4H3;4*4-5H,1-3H3;1H3;4*1-2H3;1H4.
What are the key properties of tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane?
tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane has a molecular weight of 1529.54 g/mol, XLogP of 27.93, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);3-tert-butylpyridine;tetrakis(4-tert-butyl-1,3-thiazole);3-tert-butylthiophene;ethane;methane;1,1,1-trifluoroethane is sourced from PubChem (CID 160551029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).