bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol

C91H127FN12O6 — CID 158981157

About bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol

bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol (PubChem CID 158981157) has the molecular formula C91H127FN12O6 and a molecular weight of 1504.09 g/mol. Its IUPAC name is bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol.

Molecular Properties

• Compound Name: bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol
• PubChem CID: 158981157
• Molecular Formula: C91H127FN12O6
• Molecular Weight: 1504.09 g/mol
• Exact Mass: 1503.00
• IUPAC Name: bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol
• SMILES: CC(C)(C)C#CC(C)(C)O.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1ccc(F)c(C(N)=O)c1.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)(C)c1cnc2[nH]ccc2c1.COc1cc(C(C)(C)C)ccn1
• InChI: InChI=1S/2C12H15NO.C11H14FNO.2C11H14N2.C10H15NO.C9H13NO.C9H16O.C6H11N3/c2*1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;2*1-11(2,3)9-6-8-4-5-12-10(8)13-7-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-9(2,3)7-4-5-10-8(11)6-7;1-8(2,3)6-7-9(4,5)10;1-6(2,3)5-4-7-9-8-5/h2*4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H2,13,14);2*4-7H,1-3H3,(H,12,13);5-7H,1-4H3;4-6H,1-3H3,(H,10,11);10H,1-5H3;4H,1-3H3,(H,7,8,9)
• InChIKey: JPACXSIQUNBCHX-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 275.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1504.09
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol?

The IUPAC name of bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol (CID 158981157) is bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol.

What is the SMILES notation for bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol?

The canonical SMILES for bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol is CC(C)(C)C#CC(C)(C)O.CC(C)(C)c1cc[nH]c(=O)c1.CC(C)(C)c1ccc(F)c(C(N)=O)c1.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1ccc2c(c1)C(=O)NC2.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc2[nH]ccc2c1.CC(C)(C)c1cnc2[nH]ccc2c1.COc1cc(C(C)(C)C)ccn1.

What is the InChIKey of bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol?

The InChIKey is JPACXSIQUNBCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15NO.C11H14FNO.2C11H14N2.C10H15NO.C9H13NO.C9H16O.C6H11N3/c2*1-12(2,3)9-5-4-8-7-13-11(14)10(8)6-9;1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;2*1-11(2,3)9-6-8-4-5-12-10(8)13-7-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-9(2,3)7-4-5-10-8(11)6-7;1-8(2,3)6-7-9(4,5)10;1-6(2,3)5-4-7-9-8-5/h2*4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H2,13,14);2*4-7H,1-3H3,(H,12,13);5-7H,1-4H3;4-6H,1-3H3,(H,10,11);10H,1-5H3;4H,1-3H3,(H,7,8,9).

What are the key properties of bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol?

bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol has a molecular weight of 1504.09 g/mol, XLogP of 19.37, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol is sourced from PubChem (CID 158981157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).