bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide

C30H26F6N4O8Pd2S2 — CID 139104333

IUPACbis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[OH-].[OH-].[Pd+2].[Pd+2]
InChIInChI=1S/2C14H12N2.2CHF3O3S.2H2O.2Pd/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*2-1(3,4)8(5,6)7;;;;/h2*3-8H,1-2H3;2*(H,5,6,7);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyATMAFWOWKMOLCF-UHFFFAOYSA-J
MW961.52 g/mol
LogP6.54
Rot. Bonds

About bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide

bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide (PubChem CID 139104333) has the molecular formula C30H26F6N4O8Pd2S2 and a molecular weight of 961.52 g/mol. Its IUPAC name is bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide.

Molecular Properties

Compound Namebis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide
PubChem CID139104333
Molecular FormulaC30H26F6N4O8Pd2S2
Molecular Weight961.52 g/mol
Exact Mass959.92
IUPAC Namebis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[OH-].[OH-].[Pd+2].[Pd+2]
InChIInChI=1S/2C14H12N2.2CHF3O3S.2H2O.2Pd/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*2-1(3,4)8(5,6)7;;;;/h2*3-8H,1-2H3;2*(H,5,6,7);2*1H2;;/q;;;;;;2*+2/p-4
InChIKeyATMAFWOWKMOLCF-UHFFFAOYSA-J
XLogP6.54
TPSA225.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.52
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112
Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
CID 139058873
3,6-Dimethyl-4,5-dihydro-3a,5a-diazapyrene ditriflate
CID 139070424
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157
Bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);diacetate
CID 139104332
2,9-di-tert-butyl-1,10-phenanthroline copper(I) triflate
CID 139128749
Bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);tetrafluoroborate
CID 139130760
Bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);hexafluorophosphate
CID 139130761
Bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);bromide;hydrate
CID 139130762
Bis(2,9-bis(trifluoromethyl)-1,10-phenanthroline);copper(1+);trifluoromethanesulfonate
CID 139130763
Bis(2,9-dimethyl-1,10-phenanthroline);bis(platinum(2+));bis(trifluoromethanesulfonate);dihydroxide
CID 139133685
Copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139134163

Frequently Asked Questions

What is the IUPAC name of bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide?
The IUPAC name of bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide (CID 139104333) is bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide.
What is the SMILES notation for bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide?
The canonical SMILES for bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[OH-].[OH-].[Pd+2].[Pd+2].
What is the InChIKey of bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide?
The InChIKey is ATMAFWOWKMOLCF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H12N2.2CHF3O3S.2H2O.2Pd/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*2-1(3,4)8(5,6)7;;;;/h2*3-8H,1-2H3;2*(H,5,6,7);2*1H2;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide?
bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide has a molecular weight of 961.52 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-dimethyl-1,10-phenanthroline);bis(palladium(2+));bis(trifluoromethanesulfonate);dihydroxide is sourced from PubChem (CID 139104333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).