bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate

C16H26F12N6O4P2Pd2-2 — CID 139183200

IUPACbis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate
SMILESCC#N.CC#N.C[N+](=O)[O-].C[N+](=O)[O-].Cn1cccc1.Cn1cccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pd].[Pd]
InChIInChI=1S/2C5H7N.2C2H3N.2CH3NO2.2F6P.2Pd/c2*1-6-4-2-3-5-6;2*1-2-3;2*1-2(3)4;2*1-7(2,3,4,5)6;;/h2*2-5H,1H3;2*1H3;2*1H3;;;;/q;;;;;;2*-1;;
InChIKeySYAMBGYKZLOBGH-UHFFFAOYSA-N
MW869.19 g/mol
LogP9.66
Rot. Bonds

About bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate

bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate (PubChem CID 139183200) has the molecular formula C16H26F12N6O4P2Pd2-2 and a molecular weight of 869.19 g/mol. Its IUPAC name is bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate.

Molecular Properties

Compound Namebis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate
PubChem CID139183200
Molecular FormulaC16H26F12N6O4P2Pd2-2
Molecular Weight869.19 g/mol
Exact Mass867.94
IUPAC Namebis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate
SMILESCC#N.CC#N.C[N+](=O)[O-].C[N+](=O)[O-].Cn1cccc1.Cn1cccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pd].[Pd]
InChIInChI=1S/2C5H7N.2C2H3N.2CH3NO2.2F6P.2Pd/c2*1-6-4-2-3-5-6;2*1-2-3;2*1-2(3)4;2*1-7(2,3,4,5)6;;/h2*2-5H,1H3;2*1H3;2*1H3;;;;/q;;;;;;2*-1;;
InChIKeySYAMBGYKZLOBGH-UHFFFAOYSA-N
XLogP9.66
TPSA143.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.19
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate?
The IUPAC name of bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate (CID 139183200) is bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate.
What is the SMILES notation for bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate?
The canonical SMILES for bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate is CC#N.CC#N.C[N+](=O)[O-].C[N+](=O)[O-].Cn1cccc1.Cn1cccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Pd].[Pd].
What is the InChIKey of bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate?
The InChIKey is SYAMBGYKZLOBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7N.2C2H3N.2CH3NO2.2F6P.2Pd/c2*1-6-4-2-3-5-6;2*1-2-3;2*1-2(3)4;2*1-7(2,3,4,5)6;;/h2*2-5H,1H3;2*1H3;2*1H3;;;;/q;;;;;;2*-1;;.
What are the key properties of bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate?
bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate has a molecular weight of 869.19 g/mol, XLogP of 9.66, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(1-methylpyrrole);nitromethane;bis(palladium);dihexafluorophosphate is sourced from PubChem (CID 139183200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).