7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen

C36H50N6O2 — CID 144634459

About 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen

7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen (PubChem CID 144634459) has the molecular formula C36H50N6O2 and a molecular weight of 598.84 g/mol. Its IUPAC name is 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen.

Molecular Properties

• Compound Name: 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen
• PubChem CID: 144634459
• Molecular Formula: C36H50N6O2
• Molecular Weight: 598.84 g/mol
• Exact Mass: 598.40
• IUPAC Name: 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen
• SMILES: CC(C)(C)c1ncc(-c2ccc(C(C)(C)C)c3ocnc23)[nH]1.CCC(C)(C)c1ncc(-c2ccc(C(C)C)c3cnoc23)[nH]1.[H][H].[H][H]
• InChI: InChI=1S/2C18H23N3O.2H2/c1-17(2,3)12-8-7-11(14-15(12)22-10-20-14)13-9-19-16(21-13)18(4,5)6;1-6-18(4,5)17-19-10-15(21-17)13-8-7-12(11(2)3)14-9-20-22-16(13)14;;/h7-10H,1-6H3,(H,19,21);7-11H,6H2,1-5H3,(H,19,21);2*1H
• InChIKey: JLEFJCVPTIKNGI-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.84
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen?

The IUPAC name of 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen (CID 144634459) is 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen.

What is the SMILES notation for 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen?

The canonical SMILES for 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen is CC(C)(C)c1ncc(-c2ccc(C(C)(C)C)c3ocnc23)[nH]1.CCC(C)(C)c1ncc(-c2ccc(C(C)C)c3cnoc23)[nH]1.[H][H].[H][H].

What is the InChIKey of 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen?

The InChIKey is JLEFJCVPTIKNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23N3O.2H2/c1-17(2,3)12-8-7-11(14-15(12)22-10-20-14)13-9-19-16(21-13)18(4,5)6;1-6-18(4,5)17-19-10-15(21-17)13-8-7-12(11(2)3)14-9-20-22-16(13)14;;/h7-10H,1-6H3,(H,19,21);7-11H,6H2,1-5H3,(H,19,21);2*1H.

What are the key properties of 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen?

7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen has a molecular weight of 598.84 g/mol, XLogP of 10.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-4-(2-tert-butyl-1H-imidazol-5-yl)-1,3-benzoxazole;7-[2-(2-methylbutan-2-yl)-1H-imidazol-5-yl]-4-propan-2-yl-1,2-benzoxazole;molecular hydrogen is sourced from PubChem (CID 144634459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).