1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium

C103H177N12O2S3+ — CID 158528879

About 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium

1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium (PubChem CID 158528879) has the molecular formula C103H177N12O2S3+ and a molecular weight of 1711.83 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium.

Molecular Properties

• Compound Name: 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium
• PubChem CID: 158528879
• Molecular Formula: C103H177N12O2S3+
• Molecular Weight: 1711.83 g/mol
• Exact Mass: 1710.33
• IUPAC Name: 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium
• SMILES: CC(C)(C)c1c[n+](C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1nnc(C(C)(C)C)s1
• InChI: InChI=1S/C14H22.2C13H21N.C11H19NO.2C11H19NS.C10H19N3.C10H18N2O.C10H18N2S/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6;2*1-9(2,3)7-11-12-8(13-7)10(4,5)6/h7-10H,1-6H3;2*7-9H,1-6H3;4*7H,1-6H3;2*1-6H3/p+1
• InChIKey: ZYIQZPDLECHJSS-UHFFFAOYSA-O
• XLogP: 29.93
• TPSA: 174.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.83
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium?

The IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium (CID 158528879) is 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium.

What is the SMILES notation for 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium?

The canonical SMILES for 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium is CC(C)(C)c1c[n+](C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1nnc(C(C)(C)C)s1.

What is the InChIKey of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium?

The InChIKey is ZYIQZPDLECHJSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22.2C13H21N.C11H19NO.2C11H19NS.C10H19N3.C10H18N2O.C10H18N2S/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6;2*1-9(2,3)7-11-12-8(13-7)10(4,5)6/h7-10H,1-6H3;2*7-9H,1-6H3;4*7H,1-6H3;2*1-6H3/p+1.

What are the key properties of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium?

1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium has a molecular weight of 1711.83 g/mol, XLogP of 29.93, 0 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;bis(2,5-ditert-butylpyridine);2,5-ditert-butyl-1,3,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;1,4-ditert-butyl-2H-triazol-1-ium is sourced from PubChem (CID 158528879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).