bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)

C46H38F12Fe2N10O15S4 — CID 139148676

IUPACbis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)
SMILESCO.CO.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+3].[Fe+3].[O-2].c1ccc(-c2cccc(Nc3cccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(Nc3cccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/2C20H15N5.4CHF3O3S.2CH4O.2Fe.O/c2*1-3-13-21-15(7-1)17-9-5-11-19(23-17)25-20-12-6-10-18(24-20)16-8-2-4-14-22-16;4*2-1(3,4)8(5,6)7;2*1-2;;;/h2*1-14H,(H,23,24,25);4*(H,5,6,7);2*2H,1H3;;;/q;;;;;;;;2*+3;-2/p-4
InChIKeyYKYWRSWCUATAQP-UHFFFAOYSA-J
MW1438.80 g/mol
LogP7.99
Rot. Bonds8

About bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)

bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139148676) has the molecular formula C46H38F12Fe2N10O15S4 and a molecular weight of 1438.80 g/mol. Its IUPAC name is bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)
PubChem CID139148676
Molecular FormulaC46H38F12Fe2N10O15S4
Molecular Weight1438.80 g/mol
Exact Mass1437.99
IUPAC Namebis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)
SMILESCO.CO.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+3].[Fe+3].[O-2].c1ccc(-c2cccc(Nc3cccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(Nc3cccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/2C20H15N5.4CHF3O3S.2CH4O.2Fe.O/c2*1-3-13-21-15(7-1)17-9-5-11-19(23-17)25-20-12-6-10-18(24-20)16-8-2-4-14-22-16;4*2-1(3,4)8(5,6)7;2*1-2;;;/h2*1-14H,(H,23,24,25);4*(H,5,6,7);2*2H,1H3;;;/q;;;;;;;;2*+3;-2/p-4
InChIKeyYKYWRSWCUATAQP-UHFFFAOYSA-J
XLogP7.99
TPSA424.94 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.80
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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 bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(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

Ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)
CID 139151981
zinc;methanol;bis(N-pyridin-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine);bis(trifluoromethanesulfonate)
CID 139156244
dysprosium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)
CID 139187110
erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)
CID 139187111
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
tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate
CID 139180662
Disilver;tetrakis(4-pyridin-2-ylpyrimidine);silver;bis(trifluoromethanesulfonate)
CID 139184943

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of 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) is bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate) is CO.CO.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+3].[Fe+3].[O-2].c1ccc(-c2cccc(Nc3cccc(-c4ccccn4)n3)n2)nc1.c1ccc(-c2cccc(Nc3cccc(-c4ccccn4)n3)n2)nc1.
What is the InChIKey of bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)?
The InChIKey is YKYWRSWCUATAQP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H15N5.4CHF3O3S.2CH4O.2Fe.O/c2*1-3-13-21-15(7-1)17-9-5-11-19(23-17)25-20-12-6-10-18(24-20)16-8-2-4-14-22-16;4*2-1(3,4)8(5,6)7;2*1-2;;;/h2*1-14H,(H,23,24,25);4*(H,5,6,7);2*2H,1H3;;;/q;;;;;;;;2*+3;-2/p-4.
What are the key properties of bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)?
bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1438.80 g/mol, XLogP of 7.99, 8 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139148676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).