acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate

C32H38B2F8N6Ni — CID 139088351

IUPACacetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate
SMILESCC#N.Cc1cccc(CN(CCN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2ccccc2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2]
InChIInChI=1S/C30H35N5.C2H3N.2BF4.Ni/c1-24-10-7-15-28(31-24)21-34(20-27-13-5-4-6-14-27)18-19-35(22-29-16-8-11-25(2)32-29)23-30-17-9-12-26(3)33-30;1-2-3;2*2-1(3,4)5;/h4-17H,18-23H2,1-3H3;1H3;;;/q;;2*-1;+2
InChIKeyAVYZTDWOKSYNRR-UHFFFAOYSA-N
MW739.00 g/mol
LogP8.63
Rot. Bonds11

About acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate

acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate (PubChem CID 139088351) has the molecular formula C32H38B2F8N6Ni and a molecular weight of 739.00 g/mol. Its IUPAC name is acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate
PubChem CID139088351
Molecular FormulaC32H38B2F8N6Ni
Molecular Weight739.00 g/mol
Exact Mass738.26
IUPAC Nameacetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate
SMILESCC#N.Cc1cccc(CN(CCN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2ccccc2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2]
InChIInChI=1S/C30H35N5.C2H3N.2BF4.Ni/c1-24-10-7-15-28(31-24)21-34(20-27-13-5-4-6-14-27)18-19-35(22-29-16-8-11-25(2)32-29)23-30-17-9-12-26(3)33-30;1-2-3;2*2-1(3,4)5;/h4-17H,18-23H2,1-3H3;1H3;;;/q;;2*-1;+2
InChIKeyAVYZTDWOKSYNRR-UHFFFAOYSA-N
XLogP8.63
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate?
The IUPAC name of acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate (CID 139088351) is acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate.
What is the SMILES notation for acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate?
The canonical SMILES for acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate is CC#N.Cc1cccc(CN(CCN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2ccccc2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].
What is the InChIKey of acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate?
The InChIKey is AVYZTDWOKSYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5.C2H3N.2BF4.Ni/c1-24-10-7-15-28(31-24)21-34(20-27-13-5-4-6-14-27)18-19-35(22-29-16-8-11-25(2)32-29)23-30-17-9-12-26(3)33-30;1-2-3;2*2-1(3,4)5;/h4-17H,18-23H2,1-3H3;1H3;;;/q;;2*-1;+2.
What are the key properties of acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate?
acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate has a molecular weight of 739.00 g/mol, XLogP of 8.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-N,N',N'-tris[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;nickel(2+);ditetrafluoroborate is sourced from PubChem (CID 139088351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).