tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate

C36H34B2F8N10Ni — CID 139138075

IUPACtetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].c1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H22N6.4C2H3N.2BF4.Ni/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;4*1-2-3;2*2-1(3,4)5;/h1-21,28H;4*1H3;;;/q;;;;;2*-1;+2
InChIKeyYUXPHGVYKWMTEC-UHFFFAOYSA-N
MW839.04 g/mol
LogP10.55
Rot. Bonds6

About tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate

tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate (PubChem CID 139138075) has the molecular formula C36H34B2F8N10Ni and a molecular weight of 839.04 g/mol. Its IUPAC name is tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate.

Molecular Properties

Compound Nametetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate
PubChem CID139138075
Molecular FormulaC36H34B2F8N10Ni
Molecular Weight839.04 g/mol
Exact Mass838.24
IUPAC Nametetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].c1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H22N6.4C2H3N.2BF4.Ni/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;4*1-2-3;2*2-1(3,4)5;/h1-21,28H;4*1H3;;;/q;;;;;2*-1;+2
InChIKeyYUXPHGVYKWMTEC-UHFFFAOYSA-N
XLogP10.55
TPSA148.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.04
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate?
The IUPAC name of tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate (CID 139138075) is tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate.
What is the SMILES notation for tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate?
The canonical SMILES for tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate is CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].c1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate?
The InChIKey is YUXPHGVYKWMTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6.4C2H3N.2BF4.Ni/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;4*1-2-3;2*2-1(3,4)5;/h1-21,28H;4*1H3;;;/q;;;;;2*-1;+2.
What are the key properties of tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate?
tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate has a molecular weight of 839.04 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate is sourced from PubChem (CID 139138075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).