Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide

C₅₂H₄₈I₂₄N₂₀Ni₂ — CID 139180828

About Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide

Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide (PubChem CID 139180828) has the molecular formula C₅₂H₄₈I₂₄N₂₀Ni₂ and a molecular weight of 4116.18 g/mol. Its IUPAC name is tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide.

Molecular Properties

• Compound Name: Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide
• PubChem CID: 139180828
• Molecular Formula: C₅₂H₄₈I₂₄N₂₀Ni₂
• Molecular Weight: 4116.18 g/mol
• Exact Mass: 4114.02
• IUPAC Name: tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide
• SMILES: C(=N/Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=NNc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)c1ccccn1.CC#N.CC#N.CC#N.CC#N.II.II.II.II.II.II.I[I-]I.I[I-]I.I[I-]I.I[I-]I.[Ni+2].[Ni+2]
• InChI: InChI=1S/2C22H18N8.4C2H3N.4I3.6I2.2Ni/c2*1-3-13-23-17(7-1)15-25-29-21-11-5-9-19(27-21)20-10-6-12-22(28-20)30-26-16-18-8-2-4-14-24-18;4*1-2-3;4*1-3-2;6*1-2;;/h2*1-16H,(H,27,29)(H,28,30);4*1H3;;;;;;;;;;;;/q;;;;;;4*-1;;;;;;;2*+2/b25-15+,26-16?;25-15+,26-16+
• InChIKey: RHXVEPXBOTUIED-ORBJAQSMSA-N
• XLogP: 15.50
• TPSA: 295.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4116.18
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide?

The IUPAC name of Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide (CID 139180828) is tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide.

What is the SMILES notation for Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide?

The canonical SMILES for Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide is C(=N/Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=NNc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)c1ccccn1.CC#N.CC#N.CC#N.CC#N.II.II.II.II.II.II.I[I-]I.I[I-]I.I[I-]I.I[I-]I.[Ni+2].[Ni+2].

What is the InChIKey of Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide?

The InChIKey is RHXVEPXBOTUIED-ORBJAQSMSA-N. The full InChI is InChI=1S/2C22H18N8.4C2H3N.4I3.6I2.2Ni/c2*1-3-13-23-17(7-1)15-25-29-21-11-5-9-19(27-21)20-10-6-12-22(28-20)30-26-16-18-8-2-4-14-24-18;4*1-2-3;4*1-3-2;6*1-2;;/h2*1-16H,(H,27,29)(H,28,30);4*1H3;;;;;;;;;;;;/q;;;;;;4*-1;;;;;;;2*+2/b25-15+,26-16?;25-15+,26-16+;;;;;;;;;;;;;;;;.

What are the key properties of Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide?

Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide has a molecular weight of 4116.18 g/mol, XLogP of 15.50, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Tetrakis(acetonitrile);hexakis(molecular iodine);bis(nickel(2+));bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide is sourced from PubChem (CID 139180828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139180828 — identifiers, structure, computed properties (public domain)

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