1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel

C20H20Br4N2NiO — CID 140820924

IUPAC1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel
SMILESBr[Ni]Br.CC(C)(C)[C@H]1COC(/C(=N/c2c(Br)cccc2Br)c2ccccc2)=N1
InChIInChI=1S/C20H20Br2N2O.2BrH.Ni/c1-20(2,3)16-12-25-19(23-16)17(13-8-5-4-6-9-13)24-18-14(21)10-7-11-15(18)22;;;/h4-11,16H,12H2,1-3H3;2*1H;/q;;;+2/p-2/b24-17+;;;/t16-;;;/m1.../s1
InChIKeyXMGRLJRFVJIEEL-RPWSQLHESA-L
MW682.70 g/mol
LogP7.86
Rot. Bonds3

About 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel

1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel (PubChem CID 140820924) has the molecular formula C20H20Br4N2NiO and a molecular weight of 682.70 g/mol. Its IUPAC name is 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel.

Molecular Properties

Compound Name1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel
PubChem CID140820924
Molecular FormulaC20H20Br4N2NiO
Molecular Weight682.70 g/mol
Exact Mass677.77
IUPAC Name1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel
SMILESBr[Ni]Br.CC(C)(C)[C@H]1COC(/C(=N/c2c(Br)cccc2Br)c2ccccc2)=N1
InChIInChI=1S/C20H20Br2N2O.2BrH.Ni/c1-20(2,3)16-12-25-19(23-16)17(13-8-5-4-6-9-13)24-18-14(21)10-7-11-15(18)22;;;/h4-11,16H,12H2,1-3H3;2*1H;/q;;;+2/p-2/b24-17+;;;/t16-;;;/m1.../s1
InChIKeyXMGRLJRFVJIEEL-RPWSQLHESA-L
XLogP7.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel
CID 140820888
1-[(4R)-4-tert-butyl-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine;dibromonickel
CID 140820928
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
2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 53421125
bis(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)methanone
CID 175334723
(4R)-4-tert-butyl-2-[1-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylprop-1-enyl]-4,5-dihydro-1,3-oxazole
CID 170900029
(4S)-4-tert-butyl-2-(2-phenoxypropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 58626939
N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]aniline
CID 139985785
4-tert-butyl-2-[3-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 15447611
(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 23727304
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
(4R)-4-tert-butyl-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
CID 101039596

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel?
The IUPAC name of 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel (CID 140820924) is 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel.
What is the SMILES notation for 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel?
The canonical SMILES for 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel is Br[Ni]Br.CC(C)(C)[C@H]1COC(/C(=N/c2c(Br)cccc2Br)c2ccccc2)=N1.
What is the InChIKey of 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel?
The InChIKey is XMGRLJRFVJIEEL-RPWSQLHESA-L. The full InChI is InChI=1S/C20H20Br2N2O.2BrH.Ni/c1-20(2,3)16-12-25-19(23-16)17(13-8-5-4-6-9-13)24-18-14(21)10-7-11-15(18)22;;;/h4-11,16H,12H2,1-3H3;2*1H;/q;;;+2/p-2/b24-17+;;;/t16-;;;/m1.../s1.
What are the key properties of 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel?
1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel has a molecular weight of 682.70 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(2,6-dibromophenyl)-1-phenylmethanimine;dibromonickel is sourced from PubChem (CID 140820924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).