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

C18H26Br2N2NiO — CID 140820888

IUPACN-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel
SMILESBr[Ni]Br.CC(C)(C)/N=C(/C1=N[C@@H](C(C)(C)C)CO1)c1ccccc1
InChIInChI=1S/C18H26N2O.2BrH.Ni/c1-17(2,3)14-12-21-16(19-14)15(20-18(4,5)6)13-10-8-7-9-11-13;;;/h7-11,14H,12H2,1-6H3;2*1H;/q;;;+2/p-2/b20-15+;;;/t14-;;;/m1.../s1
InChIKeyZHQQMICVZDGSAD-ULJJCFNRSA-L
MW504.92 g/mol
LogP5.81
Rot. Bonds2

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

N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel (PubChem CID 140820888) has the molecular formula C18H26Br2N2NiO and a molecular weight of 504.92 g/mol. Its IUPAC name is N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel.

Molecular Properties

Compound NameN-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel
PubChem CID140820888
Molecular FormulaC18H26Br2N2NiO
Molecular Weight504.92 g/mol
Exact Mass501.98
IUPAC NameN-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel
SMILESBr[Ni]Br.CC(C)(C)/N=C(/C1=N[C@@H](C(C)(C)C)CO1)c1ccccc1
InChIInChI=1S/C18H26N2O.2BrH.Ni/c1-17(2,3)14-12-21-16(19-14)15(20-18(4,5)6)13-10-8-7-9-11-13;;;/h7-11,14H,12H2,1-6H3;2*1H;/q;;;+2/p-2/b20-15+;;;/t14-;;;/m1.../s1
InChIKeyZHQQMICVZDGSAD-ULJJCFNRSA-L
XLogP5.81
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.92
LogP ≤ 55.81
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

4,4-dimethyl-2-(1-phenylcyclopentyl)-5H-1,3-oxazole
CID 11543264
(4S,4'S)-2,2'-(1-Phenylpropane-2,2-diyl)bis(4-isopropyl-4,5-dihydrooxazole)
CID 25265875
4-Butan-2-yl-2-(2-phenylpropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 70584316
2-Benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 86227482
N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine
CID 130350565
N-tert-butyl-1-(4,5-dihydro-1,3-oxazol-2-yl)-1-phenylmethanimine
CID 130350566
ethyl N-butyl-2-butylimino-2-phenylethanimidate
CID 11471772
(4S)-2-(2-phenylpropan-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 11764344
4-Isopropyl-2-[1-(4-isopropyl-4,5-dihydrooxazol-2-yl)-1-methyl-2-phenyl-ethyl]-4,5-dihydrooxazole
CID 74439055
(4S)-4-tert-butyl-2-(1-phenylpropyl)-4,5-dihydro-1,3-oxazole
CID 100978570
(4S)-4-tert-butyl-2-(1-phenylpentyl)-4,5-dihydro-1,3-oxazole
CID 100978571
(4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 101461232

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel?
The IUPAC name of N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel (CID 140820888) is N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel.
What is the SMILES notation for N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel?
The canonical SMILES for N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel is Br[Ni]Br.CC(C)(C)/N=C(/C1=N[C@@H](C(C)(C)C)CO1)c1ccccc1.
What is the InChIKey of N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel?
The InChIKey is ZHQQMICVZDGSAD-ULJJCFNRSA-L. The full InChI is InChI=1S/C18H26N2O.2BrH.Ni/c1-17(2,3)14-12-21-16(19-14)15(20-18(4,5)6)13-10-8-7-9-11-13;;;/h7-11,14H,12H2,1-6H3;2*1H;/q;;;+2/p-2/b20-15+;;;/t14-;;;/m1.../s1.
What are the key properties of N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel?
N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel has a molecular weight of 504.92 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylmethanimine;dibromonickel is sourced from PubChem (CID 140820888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).