cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))

C40H48N28Ni2 — CID 139055324

IUPACcyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))
SMILESCc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.N#CN=C=[N-].N#CN=C=[N-].N#CN=C=[N-].N#CN=C=[N-].[Ni+2].[Ni+2]
InChIInChI=1S/8C4H6N2.4C2N3.2Ni/c8*1-4-2-5-3-6-4;4*3-1-5-2-4;;/h8*2-3H,1H3,(H,5,6);;;;;;/q;;;;;;;;4*-1;2*+2
InChIKeyIIPJNRCMEITAPB-UHFFFAOYSA-N
MW1038.41 g/mol
LogP6.58
Rot. Bonds

About cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))

cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+)) (PubChem CID 139055324) has the molecular formula C40H48N28Ni2 and a molecular weight of 1038.41 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+)).

Molecular Properties

Compound Namecyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))
PubChem CID139055324
Molecular FormulaC40H48N28Ni2
Molecular Weight1038.41 g/mol
Exact Mass1036.33
IUPAC Namecyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))
SMILESCc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.N#CN=C=[N-].N#CN=C=[N-].N#CN=C=[N-].N#CN=C=[N-].[Ni+2].[Ni+2]
InChIInChI=1S/8C4H6N2.4C2N3.2Ni/c8*1-4-2-5-3-6-4;4*3-1-5-2-4;;/h8*2-3H,1H3,(H,5,6);;;;;;/q;;;;;;;;4*-1;2*+2
InChIKeyIIPJNRCMEITAPB-UHFFFAOYSA-N
XLogP6.58
TPSA463.24 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001038.41
LogP ≤ 56.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))?
The IUPAC name of cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+)) (CID 139055324) is cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+)).
What is the SMILES notation for cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))?
The canonical SMILES for cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+)) is Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnc[nH]1.N#CN=C=[N-].N#CN=C=[N-].N#CN=C=[N-].N#CN=C=[N-].[Ni+2].[Ni+2].
What is the InChIKey of cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))?
The InChIKey is IIPJNRCMEITAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/8C4H6N2.4C2N3.2Ni/c8*1-4-2-5-3-6-4;4*3-1-5-2-4;;/h8*2-3H,1H3,(H,5,6);;;;;;/q;;;;;;;;4*-1;2*+2.
What are the key properties of cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+))?
cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+)) has a molecular weight of 1038.41 g/mol, XLogP of 6.58, 0 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;octakis(5-methyl-1H-imidazole);bis(nickel(2+)) is sourced from PubChem (CID 139055324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).