bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)

C52H42F6N6P2Ru+2 — CID 138986766

IUPACbis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)
SMILESC[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.[Ru+2]
InChIInChI=1S/2C13H7F3N3.2C13H13P.Ru/c2*14-13(15,16)11-7-10(18-19-11)12-9-4-2-1-3-8(9)5-6-17-12;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*1-7H;2*2-11H,1H3;/q2*-1;;;+2/p+2
InChIKeyHLPVNYKQKPHYFK-UHFFFAOYSA-P
MW1027.96 g/mol
LogP11.51
Rot. Bonds6

About bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)

bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) (PubChem CID 138986766) has the molecular formula C52H42F6N6P2Ru+2 and a molecular weight of 1027.96 g/mol. Its IUPAC name is bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline).

Molecular Properties

Compound Namebis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)
PubChem CID138986766
Molecular FormulaC52H42F6N6P2Ru+2
Molecular Weight1027.96 g/mol
Exact Mass1028.19
IUPAC Namebis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)
SMILESC[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.[Ru+2]
InChIInChI=1S/2C13H7F3N3.2C13H13P.Ru/c2*14-13(15,16)11-7-10(18-19-11)12-9-4-2-1-3-8(9)5-6-17-12;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*1-7H;2*2-11H,1H3;/q2*-1;;;+2/p+2
InChIKeyHLPVNYKQKPHYFK-UHFFFAOYSA-P
XLogP11.51
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.96
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2,6-Di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline;4-[2,6-di(propan-2-yl)phenyl]-1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline;platinum(2+)
CID 139165520
Bis(5-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);platinum(2+)
CID 168338735
Bis(dichloromethane);platinum(2+);3-(trifluoromethyl)-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;4-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine
CID 168338993
Osmium(2+);1-[2-(phospholan-1-ium-1-yl)phenyl]phospholan-1-ium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine
CID 168354058
Bis(4-[2,6-di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline);platinum(2+)
CID 178340774
Bis(6-[2,6-di(propan-2-yl)phenyl]-1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinoline);platinum(2+)
CID 178340775
Methyl(diphenyl)phosphanium;methylphosphane;osmium(2+);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 57604186
[4-[4-[2-(2,4-Difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]-diphenyl-(2-pyridin-3-ylphenyl)silane;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57703338
CID 58240034
CID 58240034
Bis(dimethyl(phenyl)phosphanium);2-(5-methylpyrazol-2-id-3-yl)pyridine;osmium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58240128
CID 58510484
CID 58510484
1-[(2,4-Difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 58567844

Frequently Asked Questions

What is the IUPAC name of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
The IUPAC name of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) (CID 138986766) is bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline).
What is the SMILES notation for bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
The canonical SMILES for bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) is C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.FC(F)(F)c1cc(-c2nccc3ccccc23)n[n-]1.[Ru+2].
What is the InChIKey of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
The InChIKey is HLPVNYKQKPHYFK-UHFFFAOYSA-P. The full InChI is InChI=1S/2C13H7F3N3.2C13H13P.Ru/c2*14-13(15,16)11-7-10(18-19-11)12-9-4-2-1-3-8(9)5-6-17-12;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*1-7H;2*2-11H,1H3;/q2*-1;;;+2/p+2.
What are the key properties of bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline)?
bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) has a molecular weight of 1027.96 g/mol, XLogP of 11.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl(diphenyl)phosphanium);ruthenium(2+);bis(1-[5-(trifluoromethyl)pyrazol-1-id-3-yl]isoquinoline) is sourced from PubChem (CID 138986766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).