methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate

C60H56N14Ni3O12 — CID 139136722

IUPACmethanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate
SMILESCO.CO.Nc1ccccn1.Nc1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1
InChIInChI=1S/4C12H10N2O.2C5H6N2.2CH4O.2NO3.3Ni/c4*15-11-6-2-1-5-10(11)9-14-12-7-3-4-8-13-12;2*6-5-3-1-2-4-7-5;2*1-2;2*2-1(3)4;;;/h4*1-9,15H;2*1-4H,(H2,6,7);2*2H,1H3;;;;;/q;;;;;;;;2*-1;3*+2/p-4/b4*14-9+;;;;;;;;;
InChIKeyBYKDIUDGTUERIB-ILHYJJSSSA-J
MW1341.27 g/mol
LogP7.68
Rot. Bonds8

About methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate

methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate (PubChem CID 139136722) has the molecular formula C60H56N14Ni3O12 and a molecular weight of 1341.27 g/mol. Its IUPAC name is methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate.

Molecular Properties

Compound Namemethanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate
PubChem CID139136722
Molecular FormulaC60H56N14Ni3O12
Molecular Weight1341.27 g/mol
Exact Mass1338.23
IUPAC Namemethanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate
SMILESCO.CO.Nc1ccccn1.Nc1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1
InChIInChI=1S/4C12H10N2O.2C5H6N2.2CH4O.2NO3.3Ni/c4*15-11-6-2-1-5-10(11)9-14-12-7-3-4-8-13-12;2*6-5-3-1-2-4-7-5;2*1-2;2*2-1(3)4;;;/h4*1-9,15H;2*1-4H,(H2,6,7);2*2H,1H3;;;;;/q;;;;;;;;2*-1;3*+2/p-4/b4*14-9+;;;;;;;;;
InChIKeyBYKDIUDGTUERIB-ILHYJJSSSA-J
XLogP7.68
TPSA443.92 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.27
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate?
The IUPAC name of methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate (CID 139136722) is methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate.
What is the SMILES notation for methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate?
The canonical SMILES for methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate is CO.CO.Nc1ccccn1.Nc1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1.[O-]c1ccccc1/C=N/c1ccccn1.
What is the InChIKey of methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate?
The InChIKey is BYKDIUDGTUERIB-ILHYJJSSSA-J. The full InChI is InChI=1S/4C12H10N2O.2C5H6N2.2CH4O.2NO3.3Ni/c4*15-11-6-2-1-5-10(11)9-14-12-7-3-4-8-13-12;2*6-5-3-1-2-4-7-5;2*1-2;2*2-1(3)4;;;/h4*1-9,15H;2*1-4H,(H2,6,7);2*2H,1H3;;;;;/q;;;;;;;;2*-1;3*+2/p-4/b4*14-9+;;;;;;;;;.
What are the key properties of methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate?
methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate has a molecular weight of 1341.27 g/mol, XLogP of 7.68, 8 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;tris(nickel(2+));bis(pyridin-2-amine);tetrakis(2-[(E)-pyridin-2-yliminomethyl]phenolate);dinitrate is sourced from PubChem (CID 139136722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).