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

C28H38Br2N2NiO — CID 140820928

About 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

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 (PubChem CID 140820928) has the molecular formula C28H38Br2N2NiO and a molecular weight of 637.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140820928
• Molecular Formula: C28H38Br2N2NiO
• Molecular Weight: 637.13 g/mol
• Exact Mass: 634.07
• IUPAC Name: 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
• SMILES: Br[Ni]Br.CC(C)c1cccc(C(C)C)c1/N=C(/C1=N[C@@H](C(C)(C)C)CCCO1)c1ccccc1
• InChI: InChI=1S/C28H38N2O.2BrH.Ni/c1-19(2)22-15-11-16-23(20(3)4)26(22)30-25(21-13-9-8-10-14-21)27-29-24(28(5,6)7)17-12-18-31-27;;;/h8-11,13-16,19-20,24H,12,17-18H2,1-7H3;2*1H;/q;;;+2/p-2/b30-25+;;;/t24-;;;/m1.../s1
• InChIKey: SLGIVUMGVQJEPS-YCTNTECQSA-L
• XLogP: 9.37
• TPSA: 33.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.13
LogP ≤ 5	9.37
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Br[Ni]Br.CC(C)c1cccc(C(C)C)c1/N=C(/C1=N[C@@H](C(C)(C)C)CCCO1)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is SLGIVUMGVQJEPS-YCTNTECQSA-L. The full InChI is InChI=1S/C28H38N2O.2BrH.Ni/c1-19(2)22-15-11-16-23(20(3)4)26(22)30-25(21-13-9-8-10-14-21)27-29-24(28(5,6)7)17-12-18-31-27;;;/h8-11,13-16,19-20,24H,12,17-18H2,1-7H3;2*1H;/q;;;+2/p-2/b30-25+;;;/t24-;;;/m1.../s1.

What are the key properties of 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?

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 has a molecular weight of 637.13 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140820928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).