N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)

C22H11BrF12N2NiO4 — CID 139080948

About N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)

N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+) (PubChem CID 139080948) has the molecular formula C22H11BrF12N2NiO4 and a molecular weight of 733.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+).

Molecular Properties

• Compound Name: N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)
• PubChem CID: 139080948
• Molecular Formula: C22H11BrF12N2NiO4
• Molecular Weight: 733.91 g/mol
• Exact Mass: 731.91
• IUPAC Name: N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)
• SMILES: Brc1ccc(/N=C/c2ccccn2)cc1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ni+2]
• InChI: InChI=1S/C12H9BrN2.2C5H2F6O2.Ni/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-9H;2*1,12H;/q;;;+2/p-2/b15-9+;2*2-1-
• InChIKey: QXCILCFANDJCMC-YRMTXFDESA-L
• XLogP: 5.44
• TPSA: 105.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)?

The IUPAC name of N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+) (CID 139080948) is N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+).

What is the SMILES notation for N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)?

The canonical SMILES for N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+) is Brc1ccc(/N=C/c2ccccn2)cc1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Ni+2].

What is the InChIKey of N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)?

The InChIKey is QXCILCFANDJCMC-YRMTXFDESA-L. The full InChI is InChI=1S/C12H9BrN2.2C5H2F6O2.Ni/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-9H;2*1,12H;/q;;;+2/p-2/b15-9+;2*2-1-;.

What are the key properties of N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)?

N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+) has a molecular weight of 733.91 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+) is sourced from PubChem (CID 139080948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).