(4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide

C19H34Br2N2NiO2 — CID 21131621

About (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide

(4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide (PubChem CID 21131621) has the molecular formula C19H34Br2N2NiO2 and a molecular weight of 540.99 g/mol. Its IUPAC name is (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide.

Molecular Properties

• Compound Name: (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide
• PubChem CID: 21131621
• Molecular Formula: C19H34Br2N2NiO2
• Molecular Weight: 540.99 g/mol
• Exact Mass: 538.03
• IUPAC Name: (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide
• SMILES: CC(C)(C)[C@H]1N=C(CC2=N[C@H](C(C)(C)C)C(C)(C)O2)OC1(C)C.[Br-].[Br-].[Ni+2]
• InChI: InChI=1S/C19H34N2O2.2BrH.Ni/c1-16(2,3)14-18(7,8)22-12(20-14)11-13-21-15(17(4,5)6)19(9,10)23-13;;;/h14-15H,11H2,1-10H3;2*1H;/q;;;+2/p-2/t14-,15-;;;/m1.../s1
• InChIKey: KTFLENSCUWSYFS-OLVQSPPGSA-L
• XLogP: -1.37
• TPSA: 43.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.99
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide?

The IUPAC name of (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide (CID 21131621) is (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide.

What is the SMILES notation for (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide?

The canonical SMILES for (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide is CC(C)(C)[C@H]1N=C(CC2=N[C@H](C(C)(C)C)C(C)(C)O2)OC1(C)C.[Br-].[Br-].[Ni+2].

What is the InChIKey of (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide?

The InChIKey is KTFLENSCUWSYFS-OLVQSPPGSA-L. The full InChI is InChI=1S/C19H34N2O2.2BrH.Ni/c1-16(2,3)14-18(7,8)22-12(20-14)11-13-21-15(17(4,5)6)19(9,10)23-13;;;/h14-15H,11H2,1-10H3;2*1H;/q;;;+2/p-2/t14-,15-;;;/m1.../s1.

What are the key properties of (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide?

(4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide has a molecular weight of 540.99 g/mol, XLogP of -1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-tert-butyl-2-[[(4R)-4-tert-butyl-5,5-dimethyl-4H-1,3-oxazol-2-yl]methyl]-5,5-dimethyl-4H-1,3-oxazole;nickel(2+);dibromide is sourced from PubChem (CID 21131621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).