zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate

C36H31F12N7P2Zn — CID 139159406

IUPACzinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate
SMILESCC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].c1ccc(-c2cccc(CNc3ccccc3-c3ccccc3NCc3cccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C34H28N6.C2H3N.2F6P.Zn/c1-3-15-29(37-23-25-11-9-19-33(39-25)31-17-5-7-21-35-31)27(13-1)28-14-2-4-16-30(28)38-24-26-12-10-20-34(40-26)32-18-6-8-22-36-32;1-2-3;2*1-7(2,3,4,5)6;/h1-22,37-38H,23-24H2;1H3;;;/q;;2*-1;+2
InChIKeyFKZNOOIQDRNZAS-UHFFFAOYSA-N
MW917.01 g/mol
LogP14.78
Rot. Bonds9

About zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate

zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate (PubChem CID 139159406) has the molecular formula C36H31F12N7P2Zn and a molecular weight of 917.01 g/mol. Its IUPAC name is zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate.

Molecular Properties

Compound Namezinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate
PubChem CID139159406
Molecular FormulaC36H31F12N7P2Zn
Molecular Weight917.01 g/mol
Exact Mass915.12
IUPAC Namezinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate
SMILESCC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].c1ccc(-c2cccc(CNc3ccccc3-c3ccccc3NCc3cccc(-c4ccccn4)n3)n2)nc1
InChIInChI=1S/C34H28N6.C2H3N.2F6P.Zn/c1-3-15-29(37-23-25-11-9-19-33(39-25)31-17-5-7-21-35-31)27(13-1)28-14-2-4-16-30(28)38-24-26-12-10-20-34(40-26)32-18-6-8-22-36-32;1-2-3;2*1-7(2,3,4,5)6;/h1-22,37-38H,23-24H2;1H3;;;/q;;2*-1;+2
InChIKeyFKZNOOIQDRNZAS-UHFFFAOYSA-N
XLogP14.78
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.01
LogP ≤ 514.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
bis(acetonitrile);pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139133343
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine);bis(ruthenium(2+));tetrahexafluorophosphate
CID 139184896
2,6-dipyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(3+);chloride;dihexafluorophosphate
CID 138455536
octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
CID 139136377
2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]pyridine-3-carboxylic acid
CID 167890213
acetonitrile;2,6-dipyridin-2-ylpyridine;osmium;2-phenyl-4,5-dihydro-1,3-oxazole;hexafluorophosphate
CID 71715009
2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]benzonitrile
CID 43234404
N-[(6-methyl-2-pyridinyl)methyl]-2-phenylaniline
CID 79262883
2-chloro-6-(pyridin-2-ylmethylamino)benzonitrile
CID 17393162
2-phenyl-N-[(3-pyridin-2-ylphenyl)methyl]aniline
CID 140871795
N-(pyridin-2-ylmethyl)quinolin-8-amine
CID 20827882

Frequently Asked Questions

What is the IUPAC name of zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate?
The IUPAC name of zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate (CID 139159406) is zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate.
What is the SMILES notation for zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate?
The canonical SMILES for zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate is CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].c1ccc(-c2cccc(CNc3ccccc3-c3ccccc3NCc3cccc(-c4ccccn4)n3)n2)nc1.
What is the InChIKey of zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate?
The InChIKey is FKZNOOIQDRNZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6.C2H3N.2F6P.Zn/c1-3-15-29(37-23-25-11-9-19-33(39-25)31-17-5-7-21-35-31)27(13-1)28-14-2-4-16-30(28)38-24-26-12-10-20-34(40-26)32-18-6-8-22-36-32;1-2-3;2*1-7(2,3,4,5)6;/h1-22,37-38H,23-24H2;1H3;;;/q;;2*-1;+2.
What are the key properties of zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate?
zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate has a molecular weight of 917.01 g/mol, XLogP of 14.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate is sourced from PubChem (CID 139159406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).