1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate

C21H18F6N9PRuS — CID 139158171

IUPAC1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate
SMILESF[P-](F)(F)(F)(F)F.[N-]=C=S.[Ru+2].c1ccc(-c2ccccn2)nc1.c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/C10H10N6.C10H8N2.CNS.F6P.Ru/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1-3;1-7(2,3,4,5)6;/h1-10H;1-8H;;;/q;;2*-1;+2
InChIKeyMSETYDJQPLBKRT-UHFFFAOYSA-N
MW674.54 g/mol
LogP7.01
Rot. Bonds4

About 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate

1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate (PubChem CID 139158171) has the molecular formula C21H18F6N9PRuS and a molecular weight of 674.54 g/mol. Its IUPAC name is 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate.

Molecular Properties

Compound Name1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate
PubChem CID139158171
Molecular FormulaC21H18F6N9PRuS
Molecular Weight674.54 g/mol
Exact Mass675.01
IUPAC Name1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate
SMILESF[P-](F)(F)(F)(F)F.[N-]=C=S.[Ru+2].c1ccc(-c2ccccn2)nc1.c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/C10H10N6.C10H8N2.CNS.F6P.Ru/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1-3;1-7(2,3,4,5)6;/h1-10H;1-8H;;;/q;;2*-1;+2
InChIKeyMSETYDJQPLBKRT-UHFFFAOYSA-N
XLogP7.01
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567830
Bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567846
2,6-Bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2,6-dipyridin-2-ylpyridine;ruthenium(2+)
CID 140578653
Bis(3,5-dimethylpyrazol-1-ide);methane;bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157939889
Tetrakis(platinum(2+));tetrakis(pyrazol-1-ide);tetrakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 160456288
Bis(3,5-dimethylpyrazol-1-ide);bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 161568675
Bis(3,5-dimethylpyrazol-1-ide);methane;bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 161752117
2,6-Bis[di(pyrazol-1-yl)methyl]pyridine
CID 102479602
Bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium(2+);dihexafluorophosphate
CID 139035237
Bis(mu-3,5-diphenylpyrazolato-kappa^2^N:N')bis[(4,4'-dimethyl-2,2'-bipyridine-kappa^2^N,N')palladium(II)] bis(hexafluorophosphate)
CID 139071387
cyclo-Tris[mu-5-(2-pyridyl)pyrazol-1-ido-kappa^3^N^1^,N^5^:N^2^]trisilver(I)
CID 139072265
Bis{2-[bis(3,5-dimethyl-1H-pyrazol-1-yl-kappaN^2^)methyl]pyridine-kappaN}copper(II) dinitrate
CID 139082457

Frequently Asked Questions

What is the IUPAC name of 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate?
The IUPAC name of 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate (CID 139158171) is 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate.
What is the SMILES notation for 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate?
The canonical SMILES for 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate is F[P-](F)(F)(F)(F)F.[N-]=C=S.[Ru+2].c1ccc(-c2ccccn2)nc1.c1cnn(C(n2cccn2)n2cccn2)c1.
What is the InChIKey of 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate?
The InChIKey is MSETYDJQPLBKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6.C10H8N2.CNS.F6P.Ru/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1-3;1-7(2,3,4,5)6;/h1-10H;1-8H;;;/q;;2*-1;+2.
What are the key properties of 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate?
1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate has a molecular weight of 674.54 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate is sourced from PubChem (CID 139158171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).