tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide

C96H84I26N36Ni4 — CID 139180829

IUPACtetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide
SMILESC(=N\Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C\c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C\c3ccccn3)n2)n1)\c1ccccn1.CC#N.CC#N.CC#N.CC#N.II.II.II.I[I-]I.I[I-]I.I[I-]I.I[I-]I.I[I-]I.I[I-]I.[I-].[I-].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C22H18N8.4C2H3N.6I3.3I2.2HI.4Ni/c4*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;6*1-3-2;3*1-2;;;;;;/h4*1-16H,(H,27,29)(H,28,30);4*1H3;;;;;;;;;;2*1H;;;;/q;;;;;;;;6*-1;;;;;;4*+2/p-2/b2*25-15-,26-16+;2*25-15-,26-16-;;;;;;;;;;;;;;;;;;;
InChIKeyQDPQZBYKQRVMPB-WJWFHRHSSA-L
MW5276.26 g/mol
LogP9.39
Rot. Bonds28

About tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide

tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide (PubChem CID 139180829) has the molecular formula C96H84I26N36Ni4 and a molecular weight of 5276.26 g/mol. Its IUPAC name is tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide.

Molecular Properties

Compound Nametetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide
PubChem CID139180829
Molecular FormulaC96H84I26N36Ni4
Molecular Weight5276.26 g/mol
Exact Mass5272.03
IUPAC Nametetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide
SMILESC(=N\Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C\c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C\c3ccccn3)n2)n1)\c1ccccn1.CC#N.CC#N.CC#N.CC#N.II.II.II.I[I-]I.I[I-]I.I[I-]I.I[I-]I.I[I-]I.I[I-]I.[I-].[I-].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C22H18N8.4C2H3N.6I3.3I2.2HI.4Ni/c4*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;6*1-3-2;3*1-2;;;;;;/h4*1-16H,(H,27,29)(H,28,30);4*1H3;;;;;;;;;;2*1H;;;;/q;;;;;;;;6*-1;;;;;;4*+2/p-2/b2*25-15-,26-16+;2*25-15-,26-16-;;;;;;;;;;;;;;;;;;;
InChIKeyQDPQZBYKQRVMPB-WJWFHRHSSA-L
XLogP9.39
TPSA496.52 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005276.26
LogP ≤ 59.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide?
The IUPAC name of tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide (CID 139180829) is tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide.
What is the SMILES notation for tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide?
The canonical SMILES for tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide is C(=N\Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C/c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C\c3ccccn3)n2)n1)\c1ccccn1.C(=N\Nc1cccc(-c2cccc(N/N=C\c3ccccn3)n2)n1)\c1ccccn1.CC#N.CC#N.CC#N.CC#N.II.II.II.I[I-]I.I[I-]I.I[I-]I.I[I-]I.I[I-]I.I[I-]I.[I-].[I-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide?
The InChIKey is QDPQZBYKQRVMPB-WJWFHRHSSA-L. The full InChI is InChI=1S/4C22H18N8.4C2H3N.6I3.3I2.2HI.4Ni/c4*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;6*1-3-2;3*1-2;;;;;;/h4*1-16H,(H,27,29)(H,28,30);4*1H3;;;;;;;;;;2*1H;;;;/q;;;;;;;;6*-1;;;;;;4*+2/p-2/b2*25-15-,26-16+;2*25-15-,26-16-;;;;;;;;;;;;;;;;;;;.
What are the key properties of tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide?
tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide has a molecular weight of 5276.26 g/mol, XLogP of 9.39, 28 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);tris(molecular iodine);tetrakis(nickel(2+));tetrakis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);diiodide;hexatriiodide is sourced from PubChem (CID 139180829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).