zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)

C96H72F18Fe2N30O18S6Zn — CID 139142934

IUPACzinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Zn+2].c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C26H20N10.2C6H6.6CHF3O3S.2Fe.Zn/c3*1-3-11-27-21(5-1)25-17-35(33-31-25)15-19-7-9-23(29-13-19)24-10-8-20(14-30-24)16-36-18-26(32-34-36)22-6-2-4-12-28-22;2*1-2-4-6-5-3-1;6*2-1(3,4)8(5,6)7;;;/h3*1-14,17-18H,15-16H2;2*1-6H;6*(H,5,6,7);;;/q;;;;;;;;;;;3*+2/p-6
InChIKeyLMYGVOLFMCMATP-UHFFFAOYSA-H
MW2645.27 g/mol
LogP14.32
Rot. Bonds21

About zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)

zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate) (PubChem CID 139142934) has the molecular formula C96H72F18Fe2N30O18S6Zn and a molecular weight of 2645.27 g/mol. Its IUPAC name is zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)
PubChem CID139142934
Molecular FormulaC96H72F18Fe2N30O18S6Zn
Molecular Weight2645.27 g/mol
Exact Mass2642.17
IUPAC Namezinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Zn+2].c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C26H20N10.2C6H6.6CHF3O3S.2Fe.Zn/c3*1-3-11-27-21(5-1)25-17-35(33-31-25)15-19-7-9-23(29-13-19)24-10-8-20(14-30-24)16-36-18-26(32-34-36)22-6-2-4-12-28-22;2*1-2-4-6-5-3-1;6*2-1(3,4)8(5,6)7;;;/h3*1-14,17-18H,15-16H2;2*1-6H;6*(H,5,6,7);;;/q;;;;;;;;;;;3*+2/p-6
InChIKeyLMYGVOLFMCMATP-UHFFFAOYSA-H
XLogP14.32
TPSA682.14 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds21
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002645.27
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

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'}

Analyze zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(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

Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
Hexasilver;bis(4,5,10,11,16,17-hexapyridin-2-yl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene);hexakis(trifluoromethanesulfonate);hexahydrate
CID 139089119
octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139130589
Benzene;tris(iron(2+));methanol;tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)
CID 139142933
Tris(2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine);europium(3+);tris(trifluoromethanesulfonate)
CID 139143395
Tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139146682
Bis(2-pyridin-2-ylpyridine);ruthenium(2+);2-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine;diperchlorate
CID 139163369
bis(N,N'-dimethyl-N,N'-bis[(5-methyl-2-pyridinyl)methyl]ethane-1,2-diamine);bis(iron(4+));tetrakis(trifluoromethanesulfonate)
CID 168333139
bis(N,N'-dimethyl-N,N'-di(quinolin-8-yl)propane-1,3-diamine);bis(iron(4+));tetrakis(trifluoromethanesulfonate)
CID 168336993
tris(N,N'-bis(2,2-dimethylpropyl)-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);tris(iron(4+));hexakis(trifluoromethanesulfonate)
CID 168338028
tetrakis(N-benzyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(manganese(2+));octakis(trifluoromethanesulfonate)
CID 168345767

Frequently Asked Questions

What is the IUPAC name of zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)?
The IUPAC name of zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate) (CID 139142934) is zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].[Zn+2].c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccc(-c2cn(Cc3ccc(-c4ccc(Cn5cc(-c6ccccn6)nn5)cn4)nc3)nn2)nc1.c1ccccc1.c1ccccc1.
What is the InChIKey of zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)?
The InChIKey is LMYGVOLFMCMATP-UHFFFAOYSA-H. The full InChI is InChI=1S/3C26H20N10.2C6H6.6CHF3O3S.2Fe.Zn/c3*1-3-11-27-21(5-1)25-17-35(33-31-25)15-19-7-9-23(29-13-19)24-10-8-20(14-30-24)16-36-18-26(32-34-36)22-6-2-4-12-28-22;2*1-2-4-6-5-3-1;6*2-1(3,4)8(5,6)7;;;/h3*1-14,17-18H,15-16H2;2*1-6H;6*(H,5,6,7);;;/q;;;;;;;;;;;3*+2/p-6.
What are the key properties of zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate)?
zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate) has a molecular weight of 2645.27 g/mol, XLogP of 14.32, 21 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;benzene;bis(iron(2+));tris(5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-[5-[(4-pyridin-2-yltriazol-1-yl)methyl]-2-pyridinyl]pyridine);hexakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139142934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).