tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)

C195H353N25O2S2 — CID 159240428

About tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)

tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane) (PubChem CID 159240428) has the molecular formula C195H353N25O2S2 and a molecular weight of 3144.28 g/mol. Its IUPAC name is tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane).

Molecular Properties

• Compound Name: tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)
• PubChem CID: 159240428
• Molecular Formula: C195H353N25O2S2
• Molecular Weight: 3144.28 g/mol
• Exact Mass: 3141.77
• IUPAC Name: tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1C=CC=CC1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1coc(C(C)(C)C)n1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1
• InChI: InChI=1S/2C11H20N2.2C11H19NO.2C11H19NS.2C10H19N3.C10H14.2C9H13N.C9H15N.C9H13N.2C8H12N2.C7H11N3.8C5H12/c1-10(2,3)8-7-12-9(13-8)11(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;1-10(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;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-8-4-5-9-10-6;8*1-5(2,3)4/h2*7H,1-6H3,(H,12,13);4*7H,1-6H3;2*1-6H3,(H,11,12,13);4-8H,1-3H3;2*4-7H,1-3H3;4-7H,8H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;8*1-4H3
• InChIKey: KUADMXSENWMBLR-UHFFFAOYSA-N
• XLogP: 58.25
• TPSA: 350.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3144.28
LogP ≤ 5	58.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)?

The IUPAC name of tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane) (CID 159240428) is tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane).

What is the SMILES notation for tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)?

The canonical SMILES for tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane) is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1C=CC=CC1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1coc(C(C)(C)C)n1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1.

What is the InChIKey of tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)?

The InChIKey is KUADMXSENWMBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2.2C11H19NO.2C11H19NS.2C10H19N3.C10H14.2C9H13N.C9H15N.C9H13N.2C8H12N2.C7H11N3.8C5H12/c1-10(2,3)8-7-12-9(13-8)11(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;1-10(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;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-8-4-5-9-10-6;8*1-5(2,3)4/h2*7H,1-6H3,(H,12,13);4*7H,1-6H3;2*1-6H3,(H,11,12,13);4-8H,1-3H3;2*4-7H,1-3H3;4-7H,8H2,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;8*1-4H3.

What are the key properties of tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane)?

tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane) has a molecular weight of 3144.28 g/mol, XLogP of 58.25, 0 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylbenzene;3-tert-butylpyridazine;1-tert-butyl-2H-pyridine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;3-tert-butyl-1,2,4-triazine;2,5-ditert-butyl-1H-imidazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-pyrazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1H-1,2,4-triazole);octakis(2,2-dimethylpropane) is sourced from PubChem (CID 159240428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).