2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine

C110H161FN14O7 — CID 159451608

About 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine

2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine (PubChem CID 159451608) has the molecular formula C110H161FN14O7 and a molecular weight of 1810.59 g/mol. Its IUPAC name is 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine.

Molecular Properties

• Compound Name: 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine
• PubChem CID: 159451608
• Molecular Formula: C110H161FN14O7
• Molecular Weight: 1810.59 g/mol
• Exact Mass: 1809.27
• IUPAC Name: 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine
• SMILES: CC(C)(C)C1=CC=CCC1=O.CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1cccc(=O)[nH]1.CC(C)(C)c1cccc(F)n1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.COc1ccc(C(C)(C)C)nc1.COc1cccc(C(C)(C)C)n1.COc1ccncc1C(C)(C)C.COc1ncccc1C(C)(C)C
• InChI: InChI=1S/4C10H15NO.C10H14O.C9H12FN.2C9H13NO.C9H13N.3C8H12N2/c1-10(2,3)8-7-11-6-5-9(8)12-4;1-10(2,3)9-6-5-8(12-4)7-11-9;1-10(2,3)8-6-5-7-11-9(8)12-4;1-10(2,3)8-6-5-7-9(11-8)12-4;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)7-5-4-6-8(10)11-7;1-9(2,3)7-4-5-8(11)10-6-7;1-9(2,3)7-5-4-6-8(11)10-7;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7/h4*5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,1-3H3;2*4-6H,1-3H3,(H,10,11);4-7H,1-3H3;3*4-6H,1-3H3
• InChIKey: LTLIXAAHZLRKGJ-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 274.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.59
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine?

The IUPAC name of 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine (CID 159451608) is 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine.

What is the SMILES notation for 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine?

The canonical SMILES for 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine is CC(C)(C)C1=CC=CCC1=O.CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1cccc(=O)[nH]1.CC(C)(C)c1cccc(F)n1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.COc1ccc(C(C)(C)C)nc1.COc1cccc(C(C)(C)C)n1.COc1ccncc1C(C)(C)C.COc1ncccc1C(C)(C)C.

What is the InChIKey of 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine?

The InChIKey is LTLIXAAHZLRKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H15NO.C10H14O.C9H12FN.2C9H13NO.C9H13N.3C8H12N2/c1-10(2,3)8-7-11-6-5-9(8)12-4;1-10(2,3)9-6-5-8(12-4)7-11-9;1-10(2,3)8-6-5-7-11-9(8)12-4;1-10(2,3)8-6-5-7-9(11-8)12-4;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)7-5-4-6-8(10)11-7;1-9(2,3)7-4-5-8(11)10-6-7;1-9(2,3)7-5-4-6-8(11)10-7;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7/h4*5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,1-3H3;2*4-6H,1-3H3,(H,10,11);4-7H,1-3H3;3*4-6H,1-3H3.

What are the key properties of 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine?

2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine has a molecular weight of 1810.59 g/mol, XLogP of 25.60, 4 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylcyclohexa-2,4-dien-1-one;2-tert-butyl-6-fluoropyridine;2-tert-butyl-5-methoxypyridine;2-tert-butyl-6-methoxypyridine;3-tert-butyl-2-methoxypyridine;3-tert-butyl-4-methoxypyridine;3-tert-butylpyridazine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;6-tert-butyl-1H-pyridin-2-one;2-tert-butylpyrimidine;5-tert-butylpyrimidine is sourced from PubChem (CID 159451608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).