benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate

C18H16N2O4Pd — CID 139066065

IUPACbenzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate
SMILESO.O.[O-]c1ccccc1[O-].[Pd+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H6O2.2H2O.Pd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-5-3-1-2-4-6(5)8;;;/h1-8H;1-4,7-8H;2*1H2;/q;;;;+2/p-2
InChIKeySNYVHAORTQHQEH-UHFFFAOYSA-L
MW430.76 g/mol
LogP0.96
Rot. Bonds

About benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate

benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate (PubChem CID 139066065) has the molecular formula C18H16N2O4Pd and a molecular weight of 430.76 g/mol. Its IUPAC name is benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate.

Molecular Properties

Compound Namebenzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate
PubChem CID139066065
Molecular FormulaC18H16N2O4Pd
Molecular Weight430.76 g/mol
Exact Mass430.01
IUPAC Namebenzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate
SMILESO.O.[O-]c1ccccc1[O-].[Pd+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H6O2.2H2O.Pd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-5-3-1-2-4-6(5)8;;;/h1-8H;1-4,7-8H;2*1H2;/q;;;;+2/p-2
InChIKeySNYVHAORTQHQEH-UHFFFAOYSA-L
XLogP0.96
TPSA134.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.76
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(p-Anisyl)-1,10-phenanthroline
CID 101566236
Benzene-1,2,3-triol;1,10-phenanthroline
CID 139198239
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
4,4'-Biphenol-1,10-phenanthroline (1/1)
CID 139054123
1,10-phenanthrolinium bis(pyrocatecholato-O,O')borate
CID 139056316
1,10-phenanthrolinium bis(pyrocatecholato-O,O')borate dichloromethane solvate
CID 139056317
2,2'-Biphenol-1,10-phenanthroline (1/1)
CID 139056594
(1,2-Benzenediolato-kappa^2^O,O')((2,2'-biquinoline-kappa^2^N,N')palladium(II)
CID 139068437
[2-(3-Methoxy-2-oxidobenzylideneamino)phenolato-kappa^3^O,N,O'](1,10-phenanthroline-kappa^2^N,N')copper(II) methanol solvate
CID 139072205
2-Hydroxybenzyl alcohol-phenanthroline (1/1)
CID 139077716
Aqua(2-oxido-2,2-diphenylacetato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078115
Oxido[N-(2-oxidobenzylidene-kappaO)leucinato-kappa^2^N,O](1,10-phenanthroline-kappa^2^N,N')vanadium(IV)
CID 139084174

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate?
The IUPAC name of benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate (CID 139066065) is benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate.
What is the SMILES notation for benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate?
The canonical SMILES for benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate is O.O.[O-]c1ccccc1[O-].[Pd+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate?
The InChIKey is SNYVHAORTQHQEH-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C6H6O2.2H2O.Pd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-5-3-1-2-4-6(5)8;;;/h1-8H;1-4,7-8H;2*1H2;/q;;;;+2/p-2.
What are the key properties of benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate?
benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate has a molecular weight of 430.76 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate is sourced from PubChem (CID 139066065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).