zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)

C36H36F6N8O8S2Zn — CID 139156244

IUPACzinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(CN(c2ccccn2)c2ccccn2)nc1.c1ccc(CN(c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/2C16H14N4.2CHF3O3S.2CH4O.Zn/c2*1-4-10-17-14(7-1)13-20(15-8-2-5-11-18-15)16-9-3-6-12-19-16;2*2-1(3,4)8(5,6)7;2*1-2;/h2*1-12H,13H2;2*(H,5,6,7);2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyKDIXWYFPCFHBPE-UHFFFAOYSA-L
MW952.24 g/mol
LogP5.74
Rot. Bonds8

About zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)

zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate) (PubChem CID 139156244) has the molecular formula C36H36F6N8O8S2Zn and a molecular weight of 952.24 g/mol. Its IUPAC name is zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)
PubChem CID139156244
Molecular FormulaC36H36F6N8O8S2Zn
Molecular Weight952.24 g/mol
Exact Mass950.13
IUPAC Namezinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(CN(c2ccccn2)c2ccccn2)nc1.c1ccc(CN(c2ccccn2)c2ccccn2)nc1
InChIInChI=1S/2C16H14N4.2CHF3O3S.2CH4O.Zn/c2*1-4-10-17-14(7-1)13-20(15-8-2-5-11-18-15)16-9-3-6-12-19-16;2*2-1(3,4)8(5,6)7;2*1-2;/h2*1-12H,13H2;2*(H,5,6,7);2*2H,1H3;/q;;;;;;+2/p-2
InChIKeyKDIXWYFPCFHBPE-UHFFFAOYSA-L
XLogP5.74
TPSA238.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.24
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)
CID 139148676
copper(1+);bis(N,N-dipyridin-2-ylpyridin-2-amine);trifluoromethanesulfonate
CID 139148951
bis(copper(1+));bis(N,N-dimethylformamide);bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)
CID 139156245
zinc;bis(N-pyridin-2-ylpyridin-2-amine);bis(trifluoromethanesulfonate)
CID 139162570
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
oxidanium;2,6-dipyridin-2-ylpyridine;N-pyridin-2-yl-N-(3-pyrrol-1-ylpropyl)pyridin-2-amine;ruthenium(2+);bis(trifluoromethanesulfonate);dihydrate
CID 168337752
Di-mu-sulfato-kappa^3^O,O':O'';kappa^3^O,O':O''-bis{aqua[2,4,6-tris(2-pyridyl)-1,3,5-triazine-kappa^3^N^1^,N^2^,N^6^]manganese(II)} tetrahydrate
CID 168308919
Bis(2,6-dipyridin-2-ylpyridine);bis(2-pyrimidin-2-ylpyrimidine);rhodium(3+);bis(ruthenium(2+));tris(trifluoromethanesulfonate);tetrachloride
CID 10441613

Frequently Asked Questions

What is the IUPAC name of zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate) (CID 139156244) is zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate) is CO.CO.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(CN(c2ccccn2)c2ccccn2)nc1.c1ccc(CN(c2ccccn2)c2ccccn2)nc1.
What is the InChIKey of zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)?
The InChIKey is KDIXWYFPCFHBPE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H14N4.2CHF3O3S.2CH4O.Zn/c2*1-4-10-17-14(7-1)13-20(15-8-2-5-11-18-15)16-9-3-6-12-19-16;2*2-1(3,4)8(5,6)7;2*1-2;/h2*1-12H,13H2;2*(H,5,6,7);2*2H,1H3;/q;;;;;;+2/p-2.
What are the key properties of zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)?
zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate) has a molecular weight of 952.24 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).