dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine

C28H30Br2N2NiO — CID 140820925

About dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine

dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine (PubChem CID 140820925) has the molecular formula C28H30Br2N2NiO and a molecular weight of 629.06 g/mol. Its IUPAC name is dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine.

Molecular Properties

• Compound Name: dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine
• PubChem CID: 140820925
• Molecular Formula: C28H30Br2N2NiO
• Molecular Weight: 629.06 g/mol
• Exact Mass: 626.01
• IUPAC Name: dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine
• SMILES: Br[Ni]Br.CC(C)c1cccc(C(C)C)c1/N=C(/C1=NC(c2ccccc2)CO1)c1ccccc1
• InChI: InChI=1S/C28H30N2O.2BrH.Ni/c1-19(2)23-16-11-17-24(20(3)4)27(23)30-26(22-14-9-6-10-15-22)28-29-25(18-31-28)21-12-7-5-8-13-21;;;/h5-17,19-20,25H,18H2,1-4H3;2*1H;/q;;;+2/p-2/b30-26+
• InChIKey: PVYOMSKHXRQNIK-WYGBOJGQSA-L
• XLogP: 8.91
• TPSA: 33.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.06
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine?

The IUPAC name of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine (CID 140820925) is dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine.

What is the SMILES notation for dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine?

The canonical SMILES for dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine is Br[Ni]Br.CC(C)c1cccc(C(C)C)c1/N=C(/C1=NC(c2ccccc2)CO1)c1ccccc1.

What is the InChIKey of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine?

The InChIKey is PVYOMSKHXRQNIK-WYGBOJGQSA-L. The full InChI is InChI=1S/C28H30N2O.2BrH.Ni/c1-19(2)23-16-11-17-24(20(3)4)27(23)30-26(22-14-9-6-10-15-22)28-29-25(18-31-28)21-12-7-5-8-13-21;;;/h5-17,19-20,25H,18H2,1-4H3;2*1H;/q;;;+2/p-2/b30-26+;;;.

What are the key properties of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine?

dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine has a molecular weight of 629.06 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-1-phenyl-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)methanimine is sourced from PubChem (CID 140820925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).