bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)

C20H15F9N4O6PdS2 — CID 139097438

IUPACbis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.Cc1cc(C(F)(F)F)nc2c1ccc1cccnc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C14H9F3N2.2C2H3N.2CHF3O3S.Pd/c1-8-7-11(14(15,16)17)19-13-10(8)5-4-9-3-2-6-18-12(9)13;2*1-2-3;2*2-1(3,4)8(5,6)7;/h2-7H,1H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyGXHIXWMFZAMFJZ-UHFFFAOYSA-L
MW748.90 g/mol
LogP5.27
Rot. Bonds

About bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)

bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate) (PubChem CID 139097438) has the molecular formula C20H15F9N4O6PdS2 and a molecular weight of 748.90 g/mol. Its IUPAC name is bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)
PubChem CID139097438
Molecular FormulaC20H15F9N4O6PdS2
Molecular Weight748.90 g/mol
Exact Mass747.93
IUPAC Namebis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.Cc1cc(C(F)(F)F)nc2c1ccc1cccnc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C14H9F3N2.2C2H3N.2CHF3O3S.Pd/c1-8-7-11(14(15,16)17)19-13-10(8)5-4-9-3-2-6-18-12(9)13;2*1-2-3;2*2-1(3,4)8(5,6)7;/h2-7H,1H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyGXHIXWMFZAMFJZ-UHFFFAOYSA-L
XLogP5.27
TPSA187.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.90
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pt(Phen)Cl2, 2
CID 3524225
2-Methyl-1-(6-trifluoromethyl-pyridin-3-yl)-1,4-dihydro-2H-3-thia-2,4,5-triaza-phenanthrene 3,3-dioxide
CID 60164656
(1,10-Phenanthroline)(trifluoromethyl)copper(I)
CID 53341617
Copper(1+);1,10-phenanthroline;trifluoromethane
CID 76016196
CID 140913198
CID 140913198
1,10-Phenanthroline;trifluoromethylcopper
CID 176450702
Tricarbonyl(1,10-phenanthroline)rhenium(1+)
CID 446592
Dibromo-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane;1,10-phenanthroline
CID 5200160
Silver;bis(1,10-phenanthroline);trifluoromethanesulfonate
CID 15843295
2-(Trifluoromethyl)-1,10-phenanthroline
CID 72771063
Dichloroiron;1,10-phenanthroline
CID 3383833
1-Methyl-1,10-phenanthrolin-1-ium methanesulfonate
CID 382323

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate) (CID 139097438) is bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate) is CC#N.CC#N.Cc1cc(C(F)(F)F)nc2c1ccc1cccnc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)?
The InChIKey is GXHIXWMFZAMFJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H9F3N2.2C2H3N.2CHF3O3S.Pd/c1-8-7-11(14(15,16)17)19-13-10(8)5-4-9-3-2-6-18-12(9)13;2*1-2-3;2*2-1(3,4)8(5,6)7;/h2-7H,1H3;2*1H3;2*(H,5,6,7);/q;;;;;+2/p-2.
What are the key properties of bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate)?
bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 748.90 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);4-methyl-2-(trifluoromethyl)-1,10-phenanthroline;palladium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139097438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).