Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate

C₄₄H₄₁N₇Ni₂O₆ — CID 139041312

About Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate

Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate (PubChem CID 139041312) has the molecular formula C₄₄H₄₁N₇Ni₂O₆ and a molecular weight of 881.24 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate.

Molecular Properties

• Compound Name: Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
• PubChem CID: 139041312
• Molecular Formula: C₄₄H₄₁N₇Ni₂O₆
• Molecular Weight: 881.24 g/mol
• Exact Mass: 879.18
• IUPAC Name: cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
• SMILES: CC(=O)[O-].CO.CO.N#CN=C=[N-].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1C=N[C@H](c1ccccc1)c1ccccn1
• InChI: InChI=1S/2C19H16N2O.C2N3.C2H4O2.2CH4O.2Ni/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;3-1-5-2-4;1-2(3)4;2*1-2;;/h2*1-14,19,22H;;1H3,(H,3,4);2*2H,1H3;;/q;;-1;;;;2*+2/p-3/b21-14+;;;;;;;/t2*19-;;;;;;/m11....../s1
• InChIKey: MABKMPMXDANDIV-BGIKQJNHSA-K
• XLogP: 4.91
• TPSA: 235.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.24
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?

The IUPAC name of Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate (CID 139041312) is cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate.

What is the SMILES notation for Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?

The canonical SMILES for Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate is CC(=O)[O-].CO.CO.N#CN=C=[N-].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1C=N[C@H](c1ccccc1)c1ccccn1.

What is the InChIKey of Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?

The InChIKey is MABKMPMXDANDIV-BGIKQJNHSA-K. The full InChI is InChI=1S/2C19H16N2O.C2N3.C2H4O2.2CH4O.2Ni/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;3-1-5-2-4;1-2(3)4;2*1-2;;/h2*1-14,19,22H;;1H3,(H,3,4);2*2H,1H3;;/q;;-1;;;;2*+2/p-3/b21-14+;;;;;;;/t2*19-;;;;;;/m11....../s1.

What are the key properties of Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?

Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate has a molecular weight of 881.24 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate is sourced from PubChem (CID 139041312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139041312 — identifiers, structure, computed properties (public domain)

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