acetonitrile;bis((2S)-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+);dihexafluorophosphate

C92H73F12FeN13O12P8 — CID 139137591

IUPACacetonitrile;bis((2S)-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+);dihexafluorophosphate
SMILESCC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1.c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1
InChIInChI=1S/2C45H35N6O6P3.C2H3N.2F6P.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*1-7(2,3,4,5)6;/h2*1-35H;1H3;;;/q;;;2*-1;+2
InChIKeyVZOHOPYWDZLZRX-UHFFFAOYSA-N
MW2084.29 g/mol
LogP34.96
Rot. Bonds28

About acetonitrile;bis((2S)-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+);dihexafluorophosphate

acetonitrile;bis((2S)-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+);dihexafluorophosphate (PubChem CID 139137591) has the molecular formula C92H73F12FeN13O12P8 and a molecular weight of 2084.29 g/mol. Its IUPAC name is acetonitrile;bis((2S)-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+);dihexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;bis((2S)-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+);dihexafluorophosphate
PubChem CID139137591
Molecular FormulaC92H73F12FeN13O12P8
Molecular Weight2084.29 g/mol
Exact Mass2083.26
IUPAC Nameacetonitrile;bis((2S)-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+);dihexafluorophosphate
SMILESCC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1.c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1
InChIInChI=1S/2C45H35N6O6P3.C2H3N.2F6P.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*1-7(2,3,4,5)6;/h2*1-35H;1H3;;;/q;;;2*-1;+2
InChIKeyVZOHOPYWDZLZRX-UHFFFAOYSA-N
XLogP34.96
TPSA286.05 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002084.29
LogP ≤ 534.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze acetonitrile;bis((2S)-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+);dihexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis((2S)-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+);dihexafluorophosphate?
The IUPAC name of acetonitrile;bis((2S)-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+);dihexafluorophosphate (CID 139137591) is acetonitrile;bis((2S)-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+);dihexafluorophosphate.
What is the SMILES notation for acetonitrile;bis((2S)-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+);dihexafluorophosphate?
The canonical SMILES for acetonitrile;bis((2S)-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+);dihexafluorophosphate is CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1.c1ccc(OP2(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N[P@@](Oc3ccccc3)(Oc3cc(-c4ccccn4)nc(-c4ccccn4)c3)=N2)cc1.
What is the InChIKey of acetonitrile;bis((2S)-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+);dihexafluorophosphate?
The InChIKey is VZOHOPYWDZLZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H35N6O6P3.C2H3N.2F6P.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*1-7(2,3,4,5)6;/h2*1-35H;1H3;;;/q;;;2*-1;+2.
What are the key properties of acetonitrile;bis((2S)-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+);dihexafluorophosphate?
acetonitrile;bis((2S)-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+);dihexafluorophosphate has a molecular weight of 2084.29 g/mol, XLogP of 34.96, 28 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis((2S)-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+);dihexafluorophosphate is sourced from PubChem (CID 139137591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).