bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C35H34BF3N8NiO3S — CID 139154722

IUPACbis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C30H28BN6.2C2H3N.CHF3O3S.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;2*1-2-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1H3;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyHUWWTZFITZTLHD-UHFFFAOYSA-M
MW773.28 g/mol
LogP6.97
Rot. Bonds6

About bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139154722) has the molecular formula C35H34BF3N8NiO3S and a molecular weight of 773.28 g/mol. Its IUPAC name is bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namebis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139154722
Molecular FormulaC35H34BF3N8NiO3S
Molecular Weight773.28 g/mol
Exact Mass772.19
IUPAC Namebis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C30H28BN6.2C2H3N.CHF3O3S.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;2*1-2-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1H3;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyHUWWTZFITZTLHD-UHFFFAOYSA-M
XLogP6.97
TPSA158.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.28
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

cobalt(2+);3-methyl-5-phenyl-1H-pyrazole;(3-methyl-5-phenylpyrazol-1-yl)-bis(5-methyl-3-phenylpyrazol-1-yl)boranuide;trifluoromethanesulfonate
CID 139154723
Bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154724
Bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139154725
tris(N,N-dimethylformamide);manganese(2+);oxolane;trifluoromethanesulfonate;tris(3,5-diphenylpyrazol-1-yl)boranuide
CID 139165168
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
ZINC;[4-(trifluoromethyl)phenyl]sulfonylazanide;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 168352666
CID 118855576
CID 118855576
Tp(Ph,Me)Zn(acac)
CID 139130446
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Tp(Ph,Me)Zn-OMe
CID 139130454
Tp(Ph,Me)ZnOC(O)OMe
CID 139130455
Thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
CID 139131050

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139154722) is bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is CC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)F.[Ni+2].
What is the InChIKey of bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is HUWWTZFITZTLHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.2C2H3N.CHF3O3S.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;2*1-2-3;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1H3;(H,5,6,7);/q-1;;;;+2/p-1.
What are the key properties of bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 773.28 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139154722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).