bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)

C104H84F12Fe2N20O15S4 — CID 139123329

IUPACbis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.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]
InChIInChI=1S/3C32H26N6O.2C2H3N.4CHF3O3S.2Fe/c3*1-24(39)37-27-12-18-32(19-13-27)38(30-14-8-25(9-15-30)35-22-28-6-2-4-20-33-28)31-16-10-26(11-17-31)36-23-29-7-3-5-21-34-29;2*1-2-3;4*2-1(3,4)8(5,6)7;;/h3*2-23H,1H3,(H,37,39);2*1H3;4*(H,5,6,7);;/q;;;;;;;;;2*+2/p-4
InChIKeyZMEDIVLIHVWUBM-UHFFFAOYSA-J
MW2321.87 g/mol
LogP23.48
Rot. Bonds24

About bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)

bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate) (PubChem CID 139123329) has the molecular formula C104H84F12Fe2N20O15S4 and a molecular weight of 2321.87 g/mol. Its IUPAC name is bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)
PubChem CID139123329
Molecular FormulaC104H84F12Fe2N20O15S4
Molecular Weight2321.87 g/mol
Exact Mass2320.38
IUPAC Namebis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.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]
InChIInChI=1S/3C32H26N6O.2C2H3N.4CHF3O3S.2Fe/c3*1-24(39)37-27-12-18-32(19-13-27)38(30-14-8-25(9-15-30)35-22-28-6-2-4-20-33-28)31-16-10-26(11-17-31)36-23-29-7-3-5-21-34-29;2*1-2-3;4*2-1(3,4)8(5,6)7;;/h3*2-23H,1H3,(H,37,39);2*1H3;4*(H,5,6,7);;/q;;;;;;;;;2*+2/p-4
InChIKeyZMEDIVLIHVWUBM-UHFFFAOYSA-J
XLogP23.48
TPSA524.90 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.87
LogP ≤ 523.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide
CID 139123330
zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)
CID 139163976
N,N-dimethyl-4-(pyridin-2-ylmethylideneamino)aniline
CID 20740795
bis(palladium(2+));1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;tetraacetate
CID 71620227
acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
CID 139170850
N-[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl]acetamide
CID 738975
N-(4-bromophenyl)-1-pyridin-2-ylmethanimine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel(2+)
CID 139080948
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
4-[(2Z)-2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonic acid
CID 6003117
(E)-N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-pyridin-2-ylprop-2-enamide
CID 86992648
N-[4-[(1-acetylindol-3-yl)methylideneamino]phenyl]acetamide
CID 849604
acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042422

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate) (CID 139123329) is bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate) is CC#N.CC#N.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.CC(=O)Nc1ccc(N(c2ccc(N=Cc3ccccn3)cc2)c2ccc(N=Cc3ccccn3)cc2)cc1.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].
What is the InChIKey of bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)?
The InChIKey is ZMEDIVLIHVWUBM-UHFFFAOYSA-J. The full InChI is InChI=1S/3C32H26N6O.2C2H3N.4CHF3O3S.2Fe/c3*1-24(39)37-27-12-18-32(19-13-27)38(30-14-8-25(9-15-30)35-22-28-6-2-4-20-33-28)31-16-10-26(11-17-31)36-23-29-7-3-5-21-34-29;2*1-2-3;4*2-1(3,4)8(5,6)7;;/h3*2-23H,1H3,(H,37,39);2*1H3;4*(H,5,6,7);;/q;;;;;;;;;2*+2/p-4.
What are the key properties of bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)?
bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate) has a molecular weight of 2321.87 g/mol, XLogP of 23.48, 24 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139123329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).