tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)

C54H42N12Pd3 — CID 139184997

IUPACtris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)
SMILES[Pd+2].[Pd+2].[Pd+2].c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1
InChIInChI=1S/6C9H7N2.3Pd/c6*1-2-4-8(5-3-1)9-6-7-10-11-9;;;/h6*1-7H;;;/q6*-1;3*+2
InChIKeyMNLAOKFIICEXCR-UHFFFAOYSA-N
MW1178.27 g/mol
LogP10.23
Rot. Bonds6

About tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)

tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide) (PubChem CID 139184997) has the molecular formula C54H42N12Pd3 and a molecular weight of 1178.27 g/mol. Its IUPAC name is tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide).

Molecular Properties

Compound Nametris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)
PubChem CID139184997
Molecular FormulaC54H42N12Pd3
Molecular Weight1178.27 g/mol
Exact Mass1176.08
IUPAC Nametris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)
SMILES[Pd+2].[Pd+2].[Pd+2].c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1
InChIInChI=1S/6C9H7N2.3Pd/c6*1-2-4-8(5-3-1)9-6-7-10-11-9;;;/h6*1-7H;;;/q6*-1;3*+2
InChIKeyMNLAOKFIICEXCR-UHFFFAOYSA-N
XLogP10.23
TPSA161.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.27
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

MesTpCuIICl
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CID 118855574
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CID 118855579
Dichlorotetrakis(3-phenylpyrazole-kappaN^2^)copper(II)
CID 139058848
1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
CID 139065503
CID 139065503
CID 139065798
CID 139065798
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
Bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
CID 139099003
Benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)
CID 139105014
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447

Frequently Asked Questions

What is the IUPAC name of tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)?
The IUPAC name of tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide) (CID 139184997) is tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide).
What is the SMILES notation for tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)?
The canonical SMILES for tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide) is [Pd+2].[Pd+2].[Pd+2].c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.c1ccc(-c2cc[n-]n2)cc1.
What is the InChIKey of tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)?
The InChIKey is MNLAOKFIICEXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H7N2.3Pd/c6*1-2-4-8(5-3-1)9-6-7-10-11-9;;;/h6*1-7H;;;/q6*-1;3*+2.
What are the key properties of tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide)?
tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide) has a molecular weight of 1178.27 g/mol, XLogP of 10.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(palladium(2+));hexakis(3-phenylpyrazol-1-ide) is sourced from PubChem (CID 139184997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).