dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate

C30H34F12N6O3P2Zn2 — CID 139154543

IUPACdizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate
SMILESCC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[O-][C@@H](CCN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/C28H31N6O.C2H4O2.2F6P.2Zn/c35-28(23-34(21-26-11-3-7-16-31-26)22-27-12-4-8-17-32-27)13-18-33(19-24-9-1-5-14-29-24)20-25-10-2-6-15-30-25;1-2(3)4;2*1-7(2,3,4,5)6;;/h1-12,14-17,28H,13,18-23H2;1H3,(H,3,4);;;;/q-1;;2*-1;2*+2/p-1/t28-;;;;;/m0...../s1
InChIKeyCXRWBNKYIUIVRQ-XRYALCPPSA-M
MW947.34 g/mol
LogP8.61
Rot. Bonds13

About dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate

dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate (PubChem CID 139154543) has the molecular formula C30H34F12N6O3P2Zn2 and a molecular weight of 947.34 g/mol. Its IUPAC name is dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate.

Molecular Properties

Compound Namedizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate
PubChem CID139154543
Molecular FormulaC30H34F12N6O3P2Zn2
Molecular Weight947.34 g/mol
Exact Mass944.06
IUPAC Namedizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate
SMILESCC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[O-][C@@H](CCN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/C28H31N6O.C2H4O2.2F6P.2Zn/c35-28(23-34(21-26-11-3-7-16-31-26)22-27-12-4-8-17-32-27)13-18-33(19-24-9-1-5-14-29-24)20-25-10-2-6-15-30-25;1-2(3)4;2*1-7(2,3,4,5)6;;/h1-12,14-17,28H,13,18-23H2;1H3,(H,3,4);;;;/q-1;;2*-1;2*+2/p-1/t28-;;;;;/m0...../s1
InChIKeyCXRWBNKYIUIVRQ-XRYALCPPSA-M
XLogP8.61
TPSA121.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.34
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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(iron(4+));oxygen(2-);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);acetate;dihydrate
CID 168337876
Tetrakis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);bis(iron(2+));tetrahexafluorophosphate
CID 139052663
Bis-dioxo ((N,N,N',N'-tetrakis (2-pyridylmethyl-2-ol-1,3-propanediamine)-divanadium (V) Iodide dihydrate ((VO~2~)~2~ (TPHPN))I.2H~2~O
CID 139054289
Ru-bis(terpyridine)(PF~6~)~2~
CID 139056397
bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate
CID 139057412
Acetato(methanol)[N-phenyl-N,N-bis(2-pyridylmethyl)amine]copper(II) hexafluorophosphate
CID 139067528
bis(cobalt(3+));3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetrahexafluorophosphate
CID 139118214
Bis(acetonitrile);tetrakis(2,6-dipyridin-2-ylpyridine);tris(oxygen(2-));bis(2-pyridin-2-ylpyridine);tetrakis(ruthenium(3+));hexahexafluorophosphate
CID 139142637
Dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate
CID 139154545
Bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate);bis(cobalt(3+));tetraperchlorate;hydrate
CID 139157069
Decakis(acetonitrile);tetrakis(chromium(3+));octakis(2,6-dipyridin-2-ylpyridine);dodecahexafluorophosphate
CID 139163811
ZINC;bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
CID 139167524

Frequently Asked Questions

What is the IUPAC name of dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate?
The IUPAC name of dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate (CID 139154543) is dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate.
What is the SMILES notation for dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate?
The canonical SMILES for dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate is CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[O-][C@@H](CCN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate?
The InChIKey is CXRWBNKYIUIVRQ-XRYALCPPSA-M. The full InChI is InChI=1S/C28H31N6O.C2H4O2.2F6P.2Zn/c35-28(23-34(21-26-11-3-7-16-31-26)22-27-12-4-8-17-32-27)13-18-33(19-24-9-1-5-14-29-24)20-25-10-2-6-15-30-25;1-2(3)4;2*1-7(2,3,4,5)6;;/h1-12,14-17,28H,13,18-23H2;1H3,(H,3,4);;;;/q-1;;2*-1;2*+2/p-1/t28-;;;;;/m0...../s1.
What are the key properties of dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate?
dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate has a molecular weight of 947.34 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate is sourced from PubChem (CID 139154543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).