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

C108H102Cl4Fe2N12O6 — CID 53481972

IUPACbis(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
SMILESC(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
InChIInChI=1S/3C36H34N4O2.4ClH.2Fe/c3*1-3-11-31(12-4-1)35(39-23-33-15-7-9-21-37-33)27-41-25-29-17-19-30(20-18-29)26-42-28-36(32-13-5-2-6-14-32)40-24-34-16-8-10-22-38-34;;;;;;/h3*1-24,35-36H,25-28H2;4*1H;;/q;;;;;;;2*+2/p-4/b3*39-23+,40-24+;;;;;;/t3*35-,36-;;;;;;/m000....../s1
InChIKeyPBIOGLYXFUYBLB-QELPATEBSA-J
MW1917.58 g/mol
LogP9.70
Rot. Bonds42

About 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

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 (PubChem CID 53481972) has the molecular formula C108H102Cl4Fe2N12O6 and a molecular weight of 1917.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID53481972
Molecular FormulaC108H102Cl4Fe2N12O6
Molecular Weight1917.58 g/mol
Exact Mass1914.55
IUPAC Namebis(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
SMILESC(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2]
InChIInChI=1S/3C36H34N4O2.4ClH.2Fe/c3*1-3-11-31(12-4-1)35(39-23-33-15-7-9-21-37-33)27-41-25-29-17-19-30(20-18-29)26-42-28-36(32-13-5-2-6-14-32)40-24-34-16-8-10-22-38-34;;;;;;/h3*1-24,35-36H,25-28H2;4*1H;;/q;;;;;;;2*+2/p-4/b3*39-23+,40-24+;;;;;;/t3*35-,36-;;;;;;/m000....../s1
InChIKeyPBIOGLYXFUYBLB-QELPATEBSA-J
XLogP9.70
TPSA206.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.58
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

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
deltaFe-Tris(6-((2-(4-(((R)-2-((pyridin-2-yl)methyleneamino)-2-phenylethoxy)methyl)benzyloxy)ethylimino)methyl)pyridine)diiron(II) perchlorate
CID 53481961
lambdaFe-Tris(6-((2-(4-(((S)-2-((pyridin-2-yl)methyleneamino)-2-phenylethoxy)methyl)benzyloxy)ethylimino)methyl)pyridine)diiron(II) chloride
CID 53481968
deltaZn-Tris(6-((2-(4-(((R)-2-((pyridin-2-yl)methyleneamino)-2-phenylethoxy)methyl)benzyloxy)ethylimino)methyl)pyridine)dizinc(II) perchlorate
CID 53481974
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(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(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
dizinc;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 53491368
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-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine);N-[1-phenyl-2-[(6-pyridin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine;tetrachloride
CID 75731920
DFe,HHT-tris{(R)-N-(2-([2,2'-bipyridin]-5-ylmethoxy)-1-phenylethyl)-1-(pyridin-2-yl)methanimine}diiron(II) tetrachloride
CID 75731942
4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]methyl]quinoline
CID 91482631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 53481972) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Fe+2].[Fe+2].
What is the InChIKey of 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?
The InChIKey is PBIOGLYXFUYBLB-QELPATEBSA-J. The full InChI is InChI=1S/3C36H34N4O2.4ClH.2Fe/c3*1-3-11-31(12-4-1)35(39-23-33-15-7-9-21-37-33)27-41-25-29-17-19-30(20-18-29)26-42-28-36(32-13-5-2-6-14-32)40-24-34-16-8-10-22-38-34;;;;;;/h3*1-24,35-36H,25-28H2;4*1H;;/q;;;;;;;2*+2/p-4/b3*39-23+,40-24+;;;;;;/t3*35-,36-;;;;;;/m000....../s1.
What are the key properties of 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?
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 has a molecular weight of 1917.58 g/mol, XLogP of 9.70, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53481972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).