bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate

C14H18F3N3O3PdS — CID 56971419

IUPACbis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate
SMILESCC#N.CC#N.CN(C)Cc1[c-]cccc1.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C9H12N.2C2H3N.CHF3O3S.Pd/c1-10(2)8-9-6-4-3-5-7-9;2*1-2-3;2-1(3,4)8(5,6)7;/h3-6H,8H2,1-2H3;2*1H3;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyTUVUGAOAHNOXPZ-UHFFFAOYSA-M
MW471.80 g/mol
LogP2.66
Rot. Bonds2

About bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate

bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate (PubChem CID 56971419) has the molecular formula C14H18F3N3O3PdS and a molecular weight of 471.80 g/mol. Its IUPAC name is bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate
PubChem CID56971419
Molecular FormulaC14H18F3N3O3PdS
Molecular Weight471.80 g/mol
Exact Mass471.01
IUPAC Namebis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate
SMILESCC#N.CC#N.CN(C)Cc1[c-]cccc1.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C9H12N.2C2H3N.CHF3O3S.Pd/c1-10(2)8-9-6-4-3-5-7-9;2*1-2-3;2-1(3,4)8(5,6)7;/h3-6H,8H2,1-2H3;2*1H3;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyTUVUGAOAHNOXPZ-UHFFFAOYSA-M
XLogP2.66
TPSA108.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate?
The IUPAC name of bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate (CID 56971419) is bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate.
What is the SMILES notation for bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate?
The canonical SMILES for bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate is CC#N.CC#N.CN(C)Cc1[c-]cccc1.O=S(=O)([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate?
The InChIKey is TUVUGAOAHNOXPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N.2C2H3N.CHF3O3S.Pd/c1-10(2)8-9-6-4-3-5-7-9;2*1-2-3;2-1(3,4)8(5,6)7;/h3-6H,8H2,1-2H3;2*1H3;(H,5,6,7);/q-1;;;;+2/p-1.
What are the key properties of bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate?
bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate has a molecular weight of 471.80 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);N,N-dimethyl-1-phenylmethanamine;palladium(2+);trifluoromethanesulfonate is sourced from PubChem (CID 56971419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).