bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate

C99H108Cl4Fe2N12O22 — CID 53491359

IUPACbis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate
SMILESC[C@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@@H](C)c3ccccc3)nc2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@@H](C)c3ccccc3)c2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@@H](C)c3ccccc3)c2)cn1)c1ccccc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C33H36N4O2.4ClHO4.2Fe/c1-26(28-12-6-3-7-13-28)34-22-30-16-18-32(24-36-30)38-20-10-5-11-21-39-33-19-17-31(37-25-33)23-35-27(2)29-14-8-4-9-15-29;2*1-26(28-12-6-3-7-13-28)35-23-30-16-17-33(25-37-30)39-21-11-5-10-20-38-32-18-19-34-31(22-32)24-36-27(2)29-14-8-4-9-15-29;4*2-1(3,4)5;;/h3*3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b34-22+,35-23+;2*35-23+,36-24+;;;;;;/t3*26-,27-;;;;;;/m000....../s1
InChIKeyCRBSMBIEGJTFFG-DHGQZERSSA-J
MW2071.52 g/mol
LogP3.37
Rot. Bonds42

About bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate

bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate (PubChem CID 53491359) has the molecular formula C99H108Cl4Fe2N12O22 and a molecular weight of 2071.52 g/mol. Its IUPAC name is bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate.

Molecular Properties

Compound Namebis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate
PubChem CID53491359
Molecular FormulaC99H108Cl4Fe2N12O22
Molecular Weight2071.52 g/mol
Exact Mass2068.52
IUPAC Namebis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate
SMILESC[C@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@@H](C)c3ccccc3)nc2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@@H](C)c3ccccc3)c2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@@H](C)c3ccccc3)c2)cn1)c1ccccc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C33H36N4O2.4ClHO4.2Fe/c1-26(28-12-6-3-7-13-28)34-22-30-16-18-32(24-36-30)38-20-10-5-11-21-39-33-19-17-31(37-25-33)23-35-27(2)29-14-8-4-9-15-29;2*1-26(28-12-6-3-7-13-28)35-23-30-16-17-33(25-37-30)39-21-11-5-10-20-38-32-18-19-34-31(22-32)24-36-27(2)29-14-8-4-9-15-29;4*2-1(3,4)5;;/h3*3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b34-22+,35-23+;2*35-23+,36-24+;;;;;;/t3*26-,27-;;;;;;/m000....../s1
InChIKeyCRBSMBIEGJTFFG-DHGQZERSSA-J
XLogP3.37
TPSA575.84 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002071.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4,5-Bis(trifluoromethyl)-3-pyridinyl]oxy]-1-phenylethanamine;2-[(2,4-dimethyl-3-pyridinyl)oxy]-1-phenylethanamine;2-[(4,5-dimethyl-3-pyridinyl)oxy]-1-phenylethanamine;2-[(4-methyl-3-pyridinyl)oxy]-1-phenylethanamine;1-phenyl-2-[[4-(trifluoromethyl)-3-pyridinyl]oxy]ethanamine
CID 158094141
deltaFe-Tris((1R,1'R)-2,2'-(1,4-phenylenebis(methylene))bis(oxy)bis(1-phenyl-N-((5-(prop-2-ynyloxy)pyridin-2-yl)methylene)ethanamine))diiron(II) perchlorate
CID 53481956
bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-[(5-prop-2-ynoxy-2-pyridinyl)methylideneamino]ethoxy]methyl]phenyl]methoxy]ethyl]-1-(5-prop-2-ynoxy-2-pyridinyl)methanimine);tetraperchlorate
CID 53491354
bis((2R)-2-[[5-[5-[[2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2R)-2-[[5-[5-[[6-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetraperchlorate
CID 53491357
bis(iron(2+));tris(N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetraperchlorate
CID 53491358
bis((2R)-2-[[5-[5-[[2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol);(2R)-2-[[5-[5-[[6-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methylideneamino]-2-phenylethanol;bis(iron(2+));tetrachloride
CID 53491361
dizinc;bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate
CID 53491363
lambdaFe-Tris{(1S,1'S)-N,N'-(5,5'-(pentane-1,5-diylbis(oxy))bis(pyridine-5,2-diyl))bis(methan-1-yl-1-ylidene)bis(1-phenyl-2-hydroxyethanamine)}diiron(II) chloride
CID 53491364
lambdaFe-Tris{(1R,1'R)-N,N'-(5,5'-(pentane-1,5-diylbis(oxy))bis(pyridine-5,2-diyl))bis(methan-1-yl-1-ylidene)bis(1-phenylethanamine)}diiron(II) chloride
CID 53491367
bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride
CID 53491372
bis(iron(2+));N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[2-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;N-[(1R)-1-phenyl-2-prop-2-ynoxyethyl]-1-[5-[5-[[6-[[(1R)-1-phenyl-2-prop-2-ynoxyethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate
CID 53491373
LZn,HHT-tris{(R)-1-(5-([2,2'-bipyridin]-5-ylmethoxy)pyridin-2-yl)-N-(1-phenylethyl)methanimine}dizinc(II) tetrakis(perchlorate)
CID 75731915

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate?
The IUPAC name of bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate (CID 53491359) is bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate.
What is the SMILES notation for bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate?
The canonical SMILES for bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate is C[C@H](/N=C/c1ccc(OCCCCCOc2ccc(/C=N/[C@@H](C)c3ccccc3)nc2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@@H](C)c3ccccc3)c2)cn1)c1ccccc1.C[C@H](/N=C/c1ccc(OCCCCCOc2ccnc(/C=N/[C@@H](C)c3ccccc3)c2)cn1)c1ccccc1.[Fe+2].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate?
The InChIKey is CRBSMBIEGJTFFG-DHGQZERSSA-J. The full InChI is InChI=1S/3C33H36N4O2.4ClHO4.2Fe/c1-26(28-12-6-3-7-13-28)34-22-30-16-18-32(24-36-30)38-20-10-5-11-21-39-33-19-17-31(37-25-33)23-35-27(2)29-14-8-4-9-15-29;2*1-26(28-12-6-3-7-13-28)35-23-30-16-17-33(25-37-30)39-21-11-5-10-20-38-32-18-19-34-31(22-32)24-36-27(2)29-14-8-4-9-15-29;4*2-1(3,4)5;;/h3*3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b34-22+,35-23+;2*35-23+,36-24+;;;;;;/t3*26-,27-;;;;;;/m000....../s1.
What are the key properties of bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate?
bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate has a molecular weight of 2071.52 g/mol, XLogP of 3.37, 42 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(2+));bis(N-[(1S)-1-phenylethyl]-1-[5-[5-[[2-[[(1S)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1S)-1-phenylethyl]-1-[5-[5-[[6-[[(1S)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetraperchlorate is sourced from PubChem (CID 53491359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).