bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate

C32H38B2F8N6NiO4 — CID 139167526

IUPACbis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate
SMILESCOC(=O)CCN(Cc1ccccn1)Cc1ccccn1.COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2]
InChIInChI=1S/2C16H19N3O2.2BF4.Ni/c2*1-21-16(20)8-11-19(12-14-6-2-4-9-17-14)13-15-7-3-5-10-18-15;2*2-1(3,4)5;/h2*2-7,9-10H,8,11-13H2,1H3;;;/q;;2*-1;+2
InChIKeyDFCDRYNKNYHFPY-UHFFFAOYSA-N
MW803.00 g/mol
LogP6.68
Rot. Bonds14

About bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate

bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate (PubChem CID 139167526) has the molecular formula C32H38B2F8N6NiO4 and a molecular weight of 803.00 g/mol. Its IUPAC name is bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate
PubChem CID139167526
Molecular FormulaC32H38B2F8N6NiO4
Molecular Weight803.00 g/mol
Exact Mass802.24
IUPAC Namebis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate
SMILESCOC(=O)CCN(Cc1ccccn1)Cc1ccccn1.COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2]
InChIInChI=1S/2C16H19N3O2.2BF4.Ni/c2*1-21-16(20)8-11-19(12-14-6-2-4-9-17-14)13-15-7-3-5-10-18-15;2*2-1(3,4)5;/h2*2-7,9-10H,8,11-13H2,1H3;;;/q;;2*-1;+2
InChIKeyDFCDRYNKNYHFPY-UHFFFAOYSA-N
XLogP6.68
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[Mn2III,IV(O)2(terpy)2(CF3CO2)2](ClO4).CH3CN
CID 139132892
bis(iron(4+));oxygen(2-);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);acetate;dihydrate
CID 168337876
Cu-tpbn
CID 139048259
Acetato(methanol)[N-phenyl-N,N-bis(2-pyridylmethyl)amine]copper(II) hexafluorophosphate
CID 139067528
Bis(2,6-dipyridin-2-ylpyridine);palladium;tritetrafluoroborate
CID 139122646
dicopper;bis((2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate);bis(propan-2-one);ditetrafluoroborate
CID 139140425
dizinc;(2S)-1,4-bis[bis(pyridin-2-ylmethyl)amino]butan-2-olate;acetate;dihexafluorophosphate
CID 139154543
Bis(2,2':6',2''-terpyridine)cobalt(II) ditetrafluoroborate
CID 139162066
ZINC;bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
CID 139167524
Cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
CID 139167525
[Ni(terpy)2](PF6)2.DMF
CID 139195237
dicopper;dichloromethane;N,N,N',N'-tetrakis(pyridin-2-ylmethyl)hexane-1,6-diamine;diacetate;ditetrafluoroborate;hydrate
CID 168302964

Frequently Asked Questions

What is the IUPAC name of bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate?
The IUPAC name of bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate (CID 139167526) is bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate.
What is the SMILES notation for bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate?
The canonical SMILES for bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate is COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].
What is the InChIKey of bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate?
The InChIKey is DFCDRYNKNYHFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19N3O2.2BF4.Ni/c2*1-21-16(20)8-11-19(12-14-6-2-4-9-17-14)13-15-7-3-5-10-18-15;2*2-1(3,4)5;/h2*2-7,9-10H,8,11-13H2,1H3;;;/q;;2*-1;+2.
What are the key properties of bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate?
bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate has a molecular weight of 803.00 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate is sourced from PubChem (CID 139167526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).