acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate

C92H73Cl2FeN13O20P6 — CID 139137589

IUPACacetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate
SMILESCC#N.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1.c1ccc(OP2(Oc3ccccc3)=N[P+](Oc3ccccc3)(Oc3ccccc3)N=[P@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)[N-]2)cc1
InChIInChI=1S/2C45H35N6O6P3.C2H3N.2ClHO4.Fe/c2*1-6-20-36(21-7-1)52-58(53-37-22-8-2-9-23-37)49-59(54-38-24-10-3-11-25-38,55-39-26-12-4-13-27-39)51-60(50-58,56-40-28-14-5-15-29-40)57-41-34-44(42-30-16-18-32-46-42)48-45(35-41)43-31-17-19-33-47-43;1-2-3;2*2-1(3,4)5;/h2*1-35H;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyXQBYRIVRUKIZAL-UHFFFAOYSA-L
MW1993.26 g/mol
LogP18.78
Rot. Bonds28

About acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate

acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate (PubChem CID 139137589) has the molecular formula C92H73Cl2FeN13O20P6 and a molecular weight of 1993.26 g/mol. Its IUPAC name is acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate.

Molecular Properties

Compound Nameacetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate
PubChem CID139137589
Molecular FormulaC92H73Cl2FeN13O20P6
Molecular Weight1993.26 g/mol
Exact Mass1991.22
IUPAC Nameacetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate
SMILESCC#N.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1.c1ccc(OP2(Oc3ccccc3)=N[P+](Oc3ccccc3)(Oc3ccccc3)N=[P@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)[N-]2)cc1
InChIInChI=1S/2C45H35N6O6P3.C2H3N.2ClHO4.Fe/c2*1-6-20-36(21-7-1)52-58(53-37-22-8-2-9-23-37)49-59(54-38-24-10-3-11-25-38,55-39-26-12-4-13-27-39)51-60(50-58,56-40-28-14-5-15-29-40)57-41-34-44(42-30-16-18-32-46-42)48-45(35-41)43-31-17-19-33-47-43;1-2-3;2*2-1(3,4)5;/h2*1-35H;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyXQBYRIVRUKIZAL-UHFFFAOYSA-L
XLogP18.78
TPSA472.27 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.26
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate?
The IUPAC name of acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate (CID 139137589) is acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate.
What is the SMILES notation for acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate?
The canonical SMILES for acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate is CC#N.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1.c1ccc(OP2(Oc3ccccc3)=N[P+](Oc3ccccc3)(Oc3ccccc3)N=[P@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)[N-]2)cc1.
What is the InChIKey of acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate?
The InChIKey is XQBYRIVRUKIZAL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C45H35N6O6P3.C2H3N.2ClHO4.Fe/c2*1-6-20-36(21-7-1)52-58(53-37-22-8-2-9-23-37)49-59(54-38-24-10-3-11-25-38,55-39-26-12-4-13-27-39)51-60(50-58,56-40-28-14-5-15-29-40)57-41-34-44(42-30-16-18-32-46-42)48-45(35-41)43-31-17-19-33-47-43;1-2-3;2*2-1(3,4)5;/h2*1-35H;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2.
What are the key properties of acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate?
acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate has a molecular weight of 1993.26 g/mol, XLogP of 18.78, 28 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2S)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,5-diaza-3-azanida-2λ5,4λ5-diphospha-6-phosphoniacyclohexa-1,4-diene;(2R)-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene;iron(2+);diperchlorate is sourced from PubChem (CID 139137589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).