bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate

C36H40Cd2N12O14S2 — CID 139059783

IUPACbis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate
SMILESO.O.O.O.O.O.O.O.O=S([O-])[O-].O=S([O-])[O-].[Cd+2].[Cd+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C18H12N6.2Cd.2H2O3S.8H2O/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;;;2*1-4(2)3;;;;;;;;/h2*1-12H;;;2*(H2,1,2,3);8*1H2/q;;2*+2;;;;;;;;;;/p-4
InChIKeyFIWMBFULAPUFNF-UHFFFAOYSA-J
MW1153.74 g/mol
LogP-2.50
Rot. Bonds6

About bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate

bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate (PubChem CID 139059783) has the molecular formula C36H40Cd2N12O14S2 and a molecular weight of 1153.74 g/mol. Its IUPAC name is bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate.

Molecular Properties

Compound Namebis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate
PubChem CID139059783
Molecular FormulaC36H40Cd2N12O14S2
Molecular Weight1153.74 g/mol
Exact Mass1156.03
IUPAC Namebis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate
SMILESO.O.O.O.O.O.O.O.O=S([O-])[O-].O=S([O-])[O-].[Cd+2].[Cd+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C18H12N6.2Cd.2H2O3S.8H2O/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;;;2*1-4(2)3;;;;;;;;/h2*1-12H;;;2*(H2,1,2,3);8*1H2/q;;2*+2;;;;;;;;;;/p-4
InChIKeyFIWMBFULAPUFNF-UHFFFAOYSA-J
XLogP-2.50
TPSA533.06 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.74
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

2-Imidazol-3-id-2-yl-6-pyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 66575096
Cobalt(3+);2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(2-(5-pyridin-3-yl-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl)pyridine);hydrate
CID 139036999
Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate, trihydrate
CID 139058387
di-mu-sulfato-kappa^2^O:O'-bis[(2,2':6',2''-terpyridine-kappa^3^N^1^,N^1'^,N^1''^)zinc(II)] dihydrate
CID 139058832
bis[2,4,6-tris(2-pyridyl)-1,3,5-triazine-kappa^2^N^2^,N^4^]zinc(II) hexaoxo-mu-peroxo-disulfate(VI) dihydrate
CID 139059231
tetrakis[mu-3,5-bis(2-pyridyl)-1,2,4-triazolido]bis[3,5-bis(2-pyridyl)-1,2,4-triazolido]dicopper(I)dicopper(II) dihydrate
CID 139060989
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-kappa^2^N^1^,N^5^]bis(dicyanamido-kappaN^1^)cadmium(II)
CID 139062532
Bis[2,4-bis(2-pyridyl-kappaN)-6-(4-pyridyl)-1,3,5-triazine-kappaN^3^]ruthenium(II) bis(hexafluorophosphate)
CID 139067792
Bis(2,2'-bipyridine)[2-(2-pyridyl)-1H-benzimidazol-1-yl]ruthenium(II) perchlorate acetonitrile solvate monohydrate
CID 139069200
Bis(2-phenyl-4,6-di-2-pyridyl-1,3,5-triazine-kappa^3^N^4^,N^5^,N^6^)ruthenium(II) bis(hexafluoridophosphate)
CID 139074140
Tetrakis(dipyridin-2-ylazanide);bis(tungsten(2+))
CID 139127429
2-[6-(Benzimidazol-1-id-2-yl)-2-pyridinyl]benzimidazol-1-ide;bis(oxygen(2-));bis(pyridine);uranium
CID 139140868

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate?
The IUPAC name of bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate (CID 139059783) is bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate.
What is the SMILES notation for bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate?
The canonical SMILES for bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate is O.O.O.O.O.O.O.O.O=S([O-])[O-].O=S([O-])[O-].[Cd+2].[Cd+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate?
The InChIKey is FIWMBFULAPUFNF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H12N6.2Cd.2H2O3S.8H2O/c2*1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;;;2*1-4(2)3;;;;;;;;/h2*1-12H;;;2*(H2,1,2,3);8*1H2/q;;2*+2;;;;;;;;;;/p-4.
What are the key properties of bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate?
bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate has a molecular weight of 1153.74 g/mol, XLogP of -2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));bis(2,4,6-tripyridin-2-yl-1,3,5-triazine);disulfite;octahydrate is sourced from PubChem (CID 139059783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).