zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate

C24H21F12N5OP2Zn — CID 139181337

IUPACzinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate
SMILESCC#N.COC(c1ccccn1)(c1ccccn1)c1cccc(-c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2]
InChIInChI=1S/C22H18N4O.C2H3N.2F6P.Zn/c1-27-22(19-11-3-6-15-24-19,20-12-4-7-16-25-20)21-13-8-10-18(26-21)17-9-2-5-14-23-17;1-2-3;2*1-7(2,3,4,5)6;/h2-16H,1H3;1H3;;;/q;;2*-1;+2
InChIKeyQLNCJMNFKUADPD-UHFFFAOYSA-N
MW750.78 g/mol
LogP11.16
Rot. Bonds5

About zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate

zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate (PubChem CID 139181337) has the molecular formula C24H21F12N5OP2Zn and a molecular weight of 750.78 g/mol. Its IUPAC name is zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate.

Molecular Properties

Compound Namezinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate
PubChem CID139181337
Molecular FormulaC24H21F12N5OP2Zn
Molecular Weight750.78 g/mol
Exact Mass749.03
IUPAC Namezinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate
SMILESCC#N.COC(c1ccccn1)(c1ccccn1)c1cccc(-c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2]
InChIInChI=1S/C22H18N4O.C2H3N.2F6P.Zn/c1-27-22(19-11-3-6-15-24-19,20-12-4-7-16-25-20)21-13-8-10-18(26-21)17-9-2-5-14-23-17;1-2-3;2*1-7(2,3,4,5)6;/h2-16H,1H3;1H3;;;/q;;2*-1;+2
InChIKeyQLNCJMNFKUADPD-UHFFFAOYSA-N
XLogP11.16
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[Co(bpyPY2OH)(MeCN)(OTf)](OTf)
CID 139042188
Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate
CID 139134921
Oxidanium;2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 168337339
Disilver;bis(2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine);ditetrafluoroborate
CID 139128021
Acetonitrile;dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;nickel(2+);diperchlorate
CID 139168671
Acetonitrile;cadmium(2+);dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
CID 139168673
Bis(acetonitrile);manganese(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
CID 139168674
Bis(acetonitrile);iron(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
CID 139168675
Bis(acetonitrile);cadmium(2+);pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
CID 139168678
Bis(acetonitrile);cobalt(2+);2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;oxolane;dihexafluorophosphate
CID 139181335
Nickel(3+);tris(pyridine);bis(2-pyridin-2-ylpropan-2-olate);hexafluorophosphate
CID 168306172
Copper;oxidanium;dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;methanol;diperchlorate
CID 168348513

Frequently Asked Questions

What is the IUPAC name of zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate?
The IUPAC name of zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate (CID 139181337) is zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate.
What is the SMILES notation for zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate?
The canonical SMILES for zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate is CC#N.COC(c1ccccn1)(c1ccccn1)c1cccc(-c2ccccn2)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].
What is the InChIKey of zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate?
The InChIKey is QLNCJMNFKUADPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O.C2H3N.2F6P.Zn/c1-27-22(19-11-3-6-15-24-19,20-12-4-7-16-25-20)21-13-8-10-18(26-21)17-9-2-5-14-23-17;1-2-3;2*1-7(2,3,4,5)6;/h2-16H,1H3;1H3;;;/q;;2*-1;+2.
What are the key properties of zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate?
zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate has a molecular weight of 750.78 g/mol, XLogP of 11.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;acetonitrile;2-[methoxy(dipyridin-2-yl)methyl]-6-pyridin-2-ylpyridine;dihexafluorophosphate is sourced from PubChem (CID 139181337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).