bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)

C39H28N10NiO5 — CID 139083288

IUPACbis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)
SMILESCO.N#C[N-]c1ccc([N+](=O)[O-])cc1.N#C[N-]c1ccc([N+](=O)[O-])cc1.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H4N3O2.CH4O.Ni/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-5-9-6-1-3-7(4-2-6)10(11)12;1-2;/h2*1-8H;2*1-4H;2H,1H3;/q;;2*-1;;+2
InChIKeyCDUZCJBOIYSNKX-UHFFFAOYSA-N
MW775.41 g/mol
LogP9.33
Rot. Bonds4

About bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)

bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline) (PubChem CID 139083288) has the molecular formula C39H28N10NiO5 and a molecular weight of 775.41 g/mol. Its IUPAC name is bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline).

Molecular Properties

Compound Namebis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)
PubChem CID139083288
Molecular FormulaC39H28N10NiO5
Molecular Weight775.41 g/mol
Exact Mass774.16
IUPAC Namebis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)
SMILESCO.N#C[N-]c1ccc([N+](=O)[O-])cc1.N#C[N-]c1ccc([N+](=O)[O-])cc1.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H4N3O2.CH4O.Ni/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-5-9-6-1-3-7(4-2-6)10(11)12;1-2;/h2*1-8H;2*1-4H;2H,1H3;/q;;2*-1;;+2
InChIKeyCDUZCJBOIYSNKX-UHFFFAOYSA-N
XLogP9.33
TPSA233.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.41
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper;bis(1,10-phenanthroline);dinitrate;hydrate
CID 15478309
lead(2+);bis(1,10-phenanthroline);dinitrate
CID 139206065
N-(4-nitrophenyl)sulfanylquinolin-8-amine
CID 142610178
formaldehyde;bis(7-nitroquinoline)
CID 174420238
bis(cadmium(2+));bis(chromium(6+));octakis(oxygen(2-));tetrakis(1,10-phenanthroline);dihydrate
CID 139076364
copper bis((4-nitrophenyl)sulfonyl-quinolin-8-ylazanide)
CID 139069114
(E)-but-2-enedioate;bis(lead(2+));tetrakis(1,10-phenanthroline);dinitrate
CID 139207244
nitric acid;1,7-phenanthroline
CID 175111698
dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
CID 139059307
lead(2+);1,10-phenanthroline;benzoate;nitrate;hydrate
CID 139083398
carbanide;1,10-phenanthroline;bis(trioxorhenium)
CID 59270684
7-nitroquinolin-8-amine
CID 12663942

Frequently Asked Questions

What is the IUPAC name of bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)?
The IUPAC name of bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline) (CID 139083288) is bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline).
What is the SMILES notation for bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)?
The canonical SMILES for bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline) is CO.N#C[N-]c1ccc([N+](=O)[O-])cc1.N#C[N-]c1ccc([N+](=O)[O-])cc1.[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)?
The InChIKey is CDUZCJBOIYSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.2C7H4N3O2.CH4O.Ni/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-5-9-6-1-3-7(4-2-6)10(11)12;1-2;/h2*1-8H;2*1-4H;2H,1H3;/q;;2*-1;;+2.
What are the key properties of bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline)?
bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline) has a molecular weight of 775.41 g/mol, XLogP of 9.33, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyano-(4-nitrophenyl)azanide);methanol;nickel(2+);bis(1,10-phenanthroline) is sourced from PubChem (CID 139083288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).