bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate

C40H36N8Ni2O4S2 — CID 139201897

IUPACbis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate
SMILESCN(C)C=O.CN(C)C=O.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1/C=N/c1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.2C3H7NO.2CNS.2Ni/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;2*1-4(2)3-5;2*2-1-3;;/h2*1-11,19H;2*3H,1-2H3;;;;/q;;;;2*-1;2*+2/p-2/b2*18-11+;;;;;;
InChIKeyPPZSDENWHMRKSO-IJXRLZEMSA-L
MW874.30 g/mol
LogP6.84
Rot. Bonds6

About bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate

bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate (PubChem CID 139201897) has the molecular formula C40H36N8Ni2O4S2 and a molecular weight of 874.30 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate
PubChem CID139201897
Molecular FormulaC40H36N8Ni2O4S2
Molecular Weight874.30 g/mol
Exact Mass872.10
IUPAC Namebis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate
SMILESCN(C)C=O.CN(C)C=O.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1/C=N/c1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.2C3H7NO.2CNS.2Ni/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;2*1-4(2)3-5;2*2-1-3;;/h2*1-11,19H;2*3H,1-2H3;;;;/q;;;;2*-1;2*+2/p-2/b2*18-11+;;;;;;
InChIKeyPPZSDENWHMRKSO-IJXRLZEMSA-L
XLogP6.84
TPSA181.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.30
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate 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

Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-ol;trifluoromethanesulfonate
CID 139049827
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate
CID 139049828
Ethanol;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049829
Acetonitrile;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049830
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
CID 139049831
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;trifluoromethanesulfonate
CID 139183300
Bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
CID 139187974
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
Bis{mu~3~-(E)-2-[(2-oxidobenzylidene)amino]phenolato}bis{mu~2~-(E)-2-[(2-oxidobenzylidene)amino]phenolato}bis(1,10-phenanthroline)tetracobalt(II)
CID 139062343
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
Iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
CID 139142660
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate?
The IUPAC name of bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate (CID 139201897) is bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate.
What is the SMILES notation for bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate?
The canonical SMILES for bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate is CN(C)C=O.CN(C)C=O.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1/C=N/c1cccc2cccnc12.
What is the InChIKey of bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate?
The InChIKey is PPZSDENWHMRKSO-IJXRLZEMSA-L. The full InChI is InChI=1S/2C16H12N2O.2C3H7NO.2CNS.2Ni/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;2*1-4(2)3-5;2*2-1-3;;/h2*1-11,19H;2*3H,1-2H3;;;;/q;;;;2*-1;2*+2/p-2/b2*18-11+;;;;;;.
What are the key properties of bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate?
bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate has a molecular weight of 874.30 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate is sourced from PubChem (CID 139201897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).