5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine

C118H187N15O4 — CID 158357789

About 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine

5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 158357789) has the molecular formula C118H187N15O4 and a molecular weight of 1879.89 g/mol. Its IUPAC name is 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 158357789
• Molecular Formula: C118H187N15O4
• Molecular Weight: 1879.89 g/mol
• Exact Mass: 1878.49
• IUPAC Name: 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CC(C)(C)C1=CCC=C1C(C)(C)C.CC(C)(C)C1=CCN=C1C(C)(C)C.CC(C)(C)C1=CCN=C1C(C)(C)C.CC(C)(C)c1c[nH]c(=O)cc1C(C)(C)C.CC(C)(C)c1cc2cnoc2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2nc1C(C)(C)C.CC(C)(C)c1cc2oncc2nc1C(C)(C)C.CC(C)(C)c1cnc(=O)[nH]c1C(C)(C)C
• InChI: InChI=1S/C15H21NO.C14H21N3.C14H20N2O.C13H20N4.C13H21NO.C13H22.C12H20N2O.2C12H21N/c1-14(2,3)11-7-10-9-16-17-13(10)8-12(11)15(4,5)6;1-13(2,3)10-7-12-16-15-9-17(12)8-11(10)14(4,5)6;1-13(2,3)9-7-11-10(8-15-17-11)16-12(9)14(4,5)6;1-12(2,3)9-7-10-15-14-8-17(10)16-11(9)13(4,5)6;1-12(2,3)9-7-11(15)14-8-10(9)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-11(2,3)8-7-13-10(15)14-9(8)12(4,5)6;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h2*7-9H,1-6H3;2*7-8H,1-6H3;7-8H,1-6H3,(H,14,15);8-9H,7H2,1-6H3;7H,1-6H3,(H,13,14,15);2*7H,8H2,1-6H3
• InChIKey: GTCAWCOBRDZLHS-UHFFFAOYSA-N
• XLogP: 30.87
• TPSA: 241.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.89
LogP ≤ 5	30.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 158357789) is 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)C1=CCC=C1C(C)(C)C.CC(C)(C)C1=CCN=C1C(C)(C)C.CC(C)(C)C1=CCN=C1C(C)(C)C.CC(C)(C)c1c[nH]c(=O)cc1C(C)(C)C.CC(C)(C)c1cc2cnoc2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2cc1C(C)(C)C.CC(C)(C)c1cc2nncn2nc1C(C)(C)C.CC(C)(C)c1cc2oncc2nc1C(C)(C)C.CC(C)(C)c1cnc(=O)[nH]c1C(C)(C)C.

What is the InChIKey of 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is GTCAWCOBRDZLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C14H21N3.C14H20N2O.C13H20N4.C13H21NO.C13H22.C12H20N2O.2C12H21N/c1-14(2,3)11-7-10-9-16-17-13(10)8-12(11)15(4,5)6;1-13(2,3)10-7-12-16-15-9-17(12)8-11(10)14(4,5)6;1-13(2,3)9-7-11-10(8-15-17-11)16-12(9)14(4,5)6;1-12(2,3)9-7-10-15-14-8-17(10)16-11(9)13(4,5)6;1-12(2,3)9-7-11(15)14-8-10(9)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-11(2,3)8-7-13-10(15)14-9(8)12(4,5)6;2*1-11(2,3)9-7-8-13-10(9)12(4,5)6/h2*7-9H,1-6H3;2*7-8H,1-6H3;7-8H,1-6H3,(H,14,15);8-9H,7H2,1-6H3;7H,1-6H3,(H,13,14,15);2*7H,8H2,1-6H3.

What are the key properties of 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine?

5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 1879.89 g/mol, XLogP of 30.87, 0 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-ditert-butyl-1,2-benzoxazole;2,3-ditert-butylcyclopenta-1,3-diene;5,6-ditert-butyl-[1,2]oxazolo[4,5-b]pyridine;4,5-ditert-butyl-1H-pyridin-2-one;5,6-ditert-butyl-1H-pyrimidin-2-one;bis(4,5-ditert-butyl-2H-pyrrole);6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 158357789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).