2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate

C138H126F12N36P2Ru4 — CID 139163544

IUPAC2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].[Ru+2].[Ru+2].c1ccc(-c2cc[n-]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1
InChIInChI=1S/6C8H7N3.6C8H6N3.6C7H8.2F6P.4Ru/c12*1-2-5-9-7(3-1)8-4-6-10-11-8;6*1-7-5-3-2-4-6-7;2*1-7(2,3,4,5)6;;;;/h6*1-6H,(H,10,11);6*1-6H;6*2-6H,1H3;;;;;;/q;;;;;;6*-1;;;;;;;2*-1;4*+2
InChIKeyXOPILVSUEZFKKO-UHFFFAOYSA-N
MW2982.98 g/mol
LogP34.16
Rot. Bonds12

About 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate

2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate (PubChem CID 139163544) has the molecular formula C138H126F12N36P2Ru4 and a molecular weight of 2982.98 g/mol. Its IUPAC name is 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate.

Molecular Properties

Compound Name2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate
PubChem CID139163544
Molecular FormulaC138H126F12N36P2Ru4
Molecular Weight2982.98 g/mol
Exact Mass2984.64
IUPAC Name2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].[Ru+2].[Ru+2].c1ccc(-c2cc[n-]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1
InChIInChI=1S/6C8H7N3.6C8H6N3.6C7H8.2F6P.4Ru/c12*1-2-5-9-7(3-1)8-4-6-10-11-8;6*1-7-5-3-2-4-6-7;2*1-7(2,3,4,5)6;;;;/h6*1-6H,(H,10,11);6*1-6H;6*2-6H,1H3;;;;;;/q;;;;;;6*-1;;;;;;;2*-1;4*+2
InChIKeyXOPILVSUEZFKKO-UHFFFAOYSA-N
XLogP34.16
TPSA488.70 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002982.98
LogP ≤ 534.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

Gross107 (Sudhakar)
CID 139174614
CID 58510484
CID 58510484
2-[2-Methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510488
Bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+);2-pyridin-2-ylpyridine
CID 140775454
Bis(4-methyl-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+);2-pyridin-2-ylpyridine
CID 140775460
Bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+);2-pyridin-2-ylpyridine
CID 140775477
4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+)
CID 153445638
4-(2,6-Dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-ethenyl-2,6-bis(4-ethenyl-2-pyridinyl)pyridine;ruthenium(2+)
CID 153445775
2-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-6-phenylpyridine;2-(4-tert-butylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-tert-butylbenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;tetrakis(iridium(3+));bis(2-(5-methylpyrazol-2-id-3-yl)-6-phenylpyridine);2-phenyl-6-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine
CID 157097406
benzyl(diphenyl)phosphane;4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-tert-butyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;tetrakis(diphenyl(phenylmethyl)phosphanium);bis(iridium(3+));oxosilver;trichloroiridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;bis(trifluoro(sulfinato)methane);trihydrate
CID 157134175
Dichloroplatinum;bis(3,5-dimethylpyrazol-1-ide);methane;tris(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 157144331
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methyl-5-(2-methylphenyl)pyridine;bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-3-methyl-5-phenylpyridine);carbanide;2-(4,5-dimethylpyrazol-2-id-3-yl)-4-methyl-5-(2-methylphenyl)pyridine;bis(2-(4,5-dimethylpyrazol-2-id-3-yl)-3-methyl-5-phenylpyridine);tris(osmium(4+))
CID 157201160

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate?
The IUPAC name of 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate (CID 139163544) is 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate.
What is the SMILES notation for 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate?
The canonical SMILES for 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate is Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].[Ru+2].[Ru+2].c1ccc(-c2cc[n-]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2cc[nH]n2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.c1ccc(-c2ccn[n-]2)nc1.
What is the InChIKey of 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate?
The InChIKey is XOPILVSUEZFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/6C8H7N3.6C8H6N3.6C7H8.2F6P.4Ru/c12*1-2-5-9-7(3-1)8-4-6-10-11-8;6*1-7-5-3-2-4-6-7;2*1-7(2,3,4,5)6;;;;/h6*1-6H,(H,10,11);6*1-6H;6*2-6H,1H3;;;;;;/q;;;;;;6*-1;;;;;;;2*-1;4*+2.
What are the key properties of 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate?
2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate has a molecular weight of 2982.98 g/mol, XLogP of 34.16, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-id-3-ylpyridine;pentakis(2-pyrazol-2-id-3-ylpyridine);hexakis(2-(1H-pyrazol-3-yl)pyridine);tetrakis(ruthenium(2+));toluene;dihexafluorophosphate is sourced from PubChem (CID 139163544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).