zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)

C22H18F6N6O6S2Zn — CID 139162570

IUPACzinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1
InChIInChI=1S/2C10H9N3.2CHF3O3S.Zn/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3,4)8(5,6)7;/h2*1-8H,(H,11,12,13);2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyXTTKBZCRVDUAPG-UHFFFAOYSA-L
MW705.93 g/mol
LogP4.54
Rot. Bonds4

About zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)

zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate) (PubChem CID 139162570) has the molecular formula C22H18F6N6O6S2Zn and a molecular weight of 705.93 g/mol. Its IUPAC name is zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)
PubChem CID139162570
Molecular FormulaC22H18F6N6O6S2Zn
Molecular Weight705.93 g/mol
Exact Mass703.99
IUPAC Namezinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1
InChIInChI=1S/2C10H9N3.2CHF3O3S.Zn/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3,4)8(5,6)7;/h2*1-8H,(H,11,12,13);2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyXTTKBZCRVDUAPG-UHFFFAOYSA-L
XLogP4.54
TPSA190.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis(di-2-pyridylamine-kappa^2^N^2^,N^2'^)silver(I) trifluoromethanesulfonate
CID 139061000
Bis[mu-N-(pyridin-2-ylmethyl)pyridin-2-amine-kappa^2^N:N']disilver(I) bis(trifluoromethanesulfonate)
CID 139082653
Bis(chromium(3+));tetrakis(dipyridin-2-ylazanide);bis(trifluoromethanesulfonate)
CID 139141033
copper(1+);bis(N,N-dipyridin-2-ylpyridin-2-amine);trifluoromethanesulfonate
CID 139148951
zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)
CID 139156244
Bis(2-iodobenzyldi(2-pyridyl)amine)platinum(II) triflate
CID 139174356
Bis(benzyldi(2-pyridyl)amine)platinum(II) triflate
CID 139174362
Trisilver;2,8,14,20,26,32,38,44-octamethyl-2,8,14,20,26,32,38,44,49,50,51,52,53,54,55,56-hexadecazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3(56),4,6,9(55),10,12,15(54),16,18,21(53),22,24,27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaene;tris(trifluoromethanesulfonate)
CID 139183347
fac-Triaqua[tris(2-pyridyl)amine]chromium(III) trifluoromethanesulfonate
CID 168308748
(2E,2'E)-N,N'-(ethane-1,2-diyl)bis(1-methylpyridin-2(1H)-iminium) di-trifluoromethanesulfonate
CID 168339212
Dipyridylamine
CID 139053634
Dipyridin-2-ylazanium;trifluoromethanesulfonate
CID 141243454

Frequently Asked Questions

What is the IUPAC name of zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate) (CID 139162570) is zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(Nc2ccccn2)nc1.c1ccc(Nc2ccccn2)nc1.
What is the InChIKey of zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)?
The InChIKey is XTTKBZCRVDUAPG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9N3.2CHF3O3S.Zn/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3,4)8(5,6)7;/h2*1-8H,(H,11,12,13);2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)?
zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate) has a molecular weight of 705.93 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139162570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).