1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene

C141H232N12OS4 — CID 158030058

About 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene

1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene (PubChem CID 158030058) has the molecular formula C141H232N12OS4 and a molecular weight of 2239.76 g/mol. Its IUPAC name is 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene.

Molecular Properties

• Compound Name: 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene
• PubChem CID: 158030058
• Molecular Formula: C141H232N12OS4
• Molecular Weight: 2239.76 g/mol
• Exact Mass: 2237.74
• IUPAC Name: 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene
• SMILES: CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1cncnc1C(C)(C)C.CC(C)(C)c1cnncc1C(C)(C)C.CC(C)(C)c1cnsc1C(C)(C)C.CC(C)(C)c1conc1C(C)(C)C.CC(C)(C)c1cscc1C(C)(C)C.CC(C)(C)c1csnc1C(C)(C)C.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cccnc1C(C)(C)C.CC(C)c1ccncc1C(C)(C)C.CC(C)c1ccnnc1C(C)(C)C.CC(C)c1cnccc1C(C)(C)C
• InChI: InChI=1S/C13H20.2C12H20N2.3C12H19N.2C12H20S.C11H18N2.C11H19NO.2C11H19NS/c1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-11(2,3)9-7-13-8-14-10(9)12(4,5)6;1-11(2,3)9-7-13-14-8-10(9)12(4,5)6;1-9(2)10-8-13-7-6-11(10)12(3,4)5;1-9(2)10-6-7-13-8-11(10)12(3,4)5;1-9(2)10-7-6-8-13-11(10)12(3,4)5;1-11(2,3)9-7-13-8-10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-8(2)9-6-7-12-13-10(9)11(3,4)5;2*1-10(2,3)8-7-13-12-9(8)11(4,5)6;1-10(2,3)8-7-12-13-9(8)11(4,5)6/h6-10H,1-5H3;2*7-8H,1-6H3;3*6-9H,1-5H3;2*7-8H,1-6H3;6-8H,1-5H3;3*7H,1-6H3
• InChIKey: FHBOBAOYYQCIJL-UHFFFAOYSA-N
• XLogP: 43.09
• TPSA: 167.82 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.76
LogP ≤ 5	43.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene?

The IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene (CID 158030058) is 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene.

What is the SMILES notation for 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene?

The canonical SMILES for 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene is CC(C)(C)c1ccsc1C(C)(C)C.CC(C)(C)c1cncnc1C(C)(C)C.CC(C)(C)c1cnncc1C(C)(C)C.CC(C)(C)c1cnsc1C(C)(C)C.CC(C)(C)c1conc1C(C)(C)C.CC(C)(C)c1cscc1C(C)(C)C.CC(C)(C)c1csnc1C(C)(C)C.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cccnc1C(C)(C)C.CC(C)c1ccncc1C(C)(C)C.CC(C)c1ccnnc1C(C)(C)C.CC(C)c1cnccc1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene?

The InChIKey is FHBOBAOYYQCIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.2C12H20N2.3C12H19N.2C12H20S.C11H18N2.C11H19NO.2C11H19NS/c1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-11(2,3)9-7-13-8-14-10(9)12(4,5)6;1-11(2,3)9-7-13-14-8-10(9)12(4,5)6;1-9(2)10-8-13-7-6-11(10)12(3,4)5;1-9(2)10-6-7-13-8-11(10)12(3,4)5;1-9(2)10-7-6-8-13-11(10)12(3,4)5;1-11(2,3)9-7-13-8-10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-8(2)9-6-7-12-13-10(9)11(3,4)5;2*1-10(2,3)8-7-13-12-9(8)11(4,5)6;1-10(2,3)8-7-12-13-9(8)11(4,5)6/h6-10H,1-5H3;2*7-8H,1-6H3;3*6-9H,1-5H3;2*7-8H,1-6H3;6-8H,1-5H3;3*7H,1-6H3.

What are the key properties of 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene?

1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene has a molecular weight of 2239.76 g/mol, XLogP of 43.09, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-propan-2-ylbenzene;3-tert-butyl-4-propan-2-ylpyridazine;2-tert-butyl-3-propan-2-ylpyridine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyridazine;4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene is sourced from PubChem (CID 158030058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).