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

C99H108Cl4Fe2N12O6 — CID 53491367

IUPACbis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride
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.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
InChIInChI=1S/3C33H36N4O2.4ClH.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;;;;;;/h3*3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;4*1H;;/q;;;;;;;2*+2/p-4/b34-22+,35-23+;2*35-23+,36-24+;;;;;;/t3*26-,27-;;;;;;/m111....../s1
InChIKeyNRFBDSRGODHBGN-GHRVLICZSA-J
MW1815.53 g/mol
LogP10.41
Rot. Bonds42

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

bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride (PubChem CID 53491367) has the molecular formula C99H108Cl4Fe2N12O6 and a molecular weight of 1815.53 g/mol. Its IUPAC name is bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride.

Molecular Properties

Compound Namebis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride
PubChem CID53491367
Molecular FormulaC99H108Cl4Fe2N12O6
Molecular Weight1815.53 g/mol
Exact Mass1812.60
IUPAC Namebis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride
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.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
InChIInChI=1S/3C33H36N4O2.4ClH.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;;;;;;/h3*3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;4*1H;;/q;;;;;;;2*+2/p-4/b34-22+,35-23+;2*35-23+,36-24+;;;;;;/t3*26-,27-;;;;;;/m111....../s1
InChIKeyNRFBDSRGODHBGN-GHRVLICZSA-J
XLogP10.41
TPSA206.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.53
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride 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

Tetrakis[(2-pyridylmethyl)oxy]calix[4]arene
CID 15163580
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+));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
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);tetrachloride
CID 53491360
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
bis(iron(2+));tris(N-[(1S)-1-phenyl-2-[[4-[[(2S)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine);tetrachloride
CID 53491369
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

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride?
The IUPAC name of bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride (CID 53491367) is bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride.
What is the SMILES notation for bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride?
The canonical SMILES for bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride 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.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].
What is the InChIKey of bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride?
The InChIKey is NRFBDSRGODHBGN-GHRVLICZSA-J. The full InChI is InChI=1S/3C33H36N4O2.4ClH.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;;;;;;/h3*3-4,6-9,12-19,22-27H,5,10-11,20-21H2,1-2H3;4*1H;;/q;;;;;;;2*+2/p-4/b34-22+,35-23+;2*35-23+,36-24+;;;;;;/t3*26-,27-;;;;;;/m111....../s1.
What are the key properties of bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride?
bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride has a molecular weight of 1815.53 g/mol, XLogP of 10.41, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(2+));bis(N-[(1R)-1-phenylethyl]-1-[5-[5-[[2-[[(1R)-1-phenylethyl]iminomethyl]-4-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine);N-[(1R)-1-phenylethyl]-1-[5-[5-[[6-[[(1R)-1-phenylethyl]iminomethyl]-3-pyridinyl]oxy]pentoxy]-2-pyridinyl]methanimine;tetrachloride is sourced from PubChem (CID 53491367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).