hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate

C84H96N48O36Pd6 — CID 11982523

IUPAChexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate
SMILESNCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1
InChIInChI=1S/4C18H12N6.6C2H8N2.12NO3.6Pd/c4*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;6*3-1-2-4;12*2-1(3)4;;;;;;/h4*1-12H;6*1-4H2;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;12*-1;6*+2
InChIKeyKDLPIWGCDDDKLZ-UHFFFAOYSA-N
MW2992.51 g/mol
LogP2.77
Rot. Bonds18

About hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate

hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate (PubChem CID 11982523) has the molecular formula C84H96N48O36Pd6 and a molecular weight of 2992.51 g/mol. Its IUPAC name is hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate.

Molecular Properties

Compound Namehexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate
PubChem CID11982523
Molecular FormulaC84H96N48O36Pd6
Molecular Weight2992.51 g/mol
Exact Mass2988.14
IUPAC Namehexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate
SMILESNCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1
InChIInChI=1S/4C18H12N6.6C2H8N2.12NO3.6Pd/c4*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;6*3-1-2-4;12*2-1(3)4;;;;;;/h4*1-12H;6*1-4H2;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;12*-1;6*+2
InChIKeyKDLPIWGCDDDKLZ-UHFFFAOYSA-N
XLogP2.77
TPSA1416.00 Ų
H-Bond Donors12
H-Bond Acceptors72
Rotatable Bonds18
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002992.51
LogP ≤ 52.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Tris(4-pyridyl)-1,3,5-triazine
CID 317666
trans-Bis(isothiocyanato-kappaN)bis(methanol-kappaO)bis[2,4,6-tri(4-pyridyl)-1,3,5-triazine-kappaN^4^]manganese(II)
CID 139058693
bis(2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine);nickel(2+);dinitrate
CID 139071033
4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate
CID 139071466
Bis(perchlorato-kappaO)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-kappaN)piperazine]cadmium(II)
CID 139076164
Bis(dipyridin-2-ylamine-kappa^2^N^2^,N^2-^)palladium(II) dinitrate
CID 139083374
Tetrakis[bis(pyridin-2-yl)amine-kappaN^2^](nitrato-kappaO)silver(I)
CID 139086290
4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trichloride 2.5-hydrate
CID 139087721
Palladium(2+);tetrakis(6-pyridin-4-yl-1,3,5-triazine-2,4-diamine);ditetrafluoroborate;nonahydrate
CID 139135327
CID 139144272
CID 139144272
Methanol;bis(6-pyridin-4-yl-1,3,5-triazine-2,4-diamine)
CID 139144273
CID 139144274
CID 139144274

Frequently Asked Questions

What is the IUPAC name of hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate?
The IUPAC name of hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate (CID 11982523) is hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate.
What is the SMILES notation for hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate?
The canonical SMILES for hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate is NCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.
What is the InChIKey of hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate?
The InChIKey is KDLPIWGCDDDKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H12N6.6C2H8N2.12NO3.6Pd/c4*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;6*3-1-2-4;12*2-1(3)4;;;;;;/h4*1-12H;6*1-4H2;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;12*-1;6*+2.
What are the key properties of hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate?
hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate has a molecular weight of 2992.51 g/mol, XLogP of 2.77, 18 rotatable bonds, 12 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate is sourced from PubChem (CID 11982523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).