(2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate

C120H140Cl6Fe3N28O25 — CID 139200882

IUPAC(2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate
SMILESC[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](O)C#N.[Fe+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/9C13H15N3.C3H5NO.6ClHO4.3Fe/c9*1-11(12-6-4-3-5-7-12)15-10-13-14-8-9-16(13)2;1-3(5)2-4;6*2-1(3,4)5;;;/h9*3-11H,1-2H3;3,5H,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;;3*+2/p-6/b9*15-10+;;;;;;;;;;/t9*11-;3-;;;;;;;;;/m1111111111........./s1
InChIKeyYWBMIJXLEXFCGJ-AKGBZVJOSA-H
MW2754.86 g/mol
LogP-5.25
Rot. Bonds27

About (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate

(2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate (PubChem CID 139200882) has the molecular formula C120H140Cl6Fe3N28O25 and a molecular weight of 2754.86 g/mol. Its IUPAC name is (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate.

Molecular Properties

Compound Name(2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate
PubChem CID139200882
Molecular FormulaC120H140Cl6Fe3N28O25
Molecular Weight2754.86 g/mol
Exact Mass2750.67
IUPAC Name(2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate
SMILESC[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](O)C#N.[Fe+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/9C13H15N3.C3H5NO.6ClHO4.3Fe/c9*1-11(12-6-4-3-5-7-12)15-10-13-14-8-9-16(13)2;1-3(5)2-4;6*2-1(3,4)5;;;/h9*3-11H,1-2H3;3,5H,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;;3*+2/p-6/b9*15-10+;;;;;;;;;;/t9*11-;3-;;;;;;;;;/m1111111111........./s1
InChIKeyYWBMIJXLEXFCGJ-AKGBZVJOSA-H
XLogP-5.25
TPSA869.08 Ų
H-Bond Donors1
H-Bond Acceptors53
Rotatable Bonds27
Heavy Atoms182
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002754.86
LogP ≤ 5-5.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate?
The IUPAC name of (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate (CID 139200882) is (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate.
What is the SMILES notation for (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate?
The canonical SMILES for (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate is C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](/N=C/c1nccn1C)c1ccccc1.C[C@@H](O)C#N.[Fe+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate?
The InChIKey is YWBMIJXLEXFCGJ-AKGBZVJOSA-H. The full InChI is InChI=1S/9C13H15N3.C3H5NO.6ClHO4.3Fe/c9*1-11(12-6-4-3-5-7-12)15-10-13-14-8-9-16(13)2;1-3(5)2-4;6*2-1(3,4)5;;;/h9*3-11H,1-2H3;3,5H,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;;;;;3*+2/p-6/b9*15-10+;;;;;;;;;;/t9*11-;3-;;;;;;;;;/m1111111111........./s1.
What are the key properties of (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate?
(2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate has a molecular weight of 2754.86 g/mol, XLogP of -5.25, 27 rotatable bonds, 1 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxypropanenitrile;tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);hexaperchlorate is sourced from PubChem (CID 139200882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).