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

C39H36BF3N10NiO3S — CID 139154724

IUPACbis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.N#CCCC#N.N#CCCC#N.O=S(=O)([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C30H28BN6.2C4H4N2.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*5-3-1-2-4-6;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1-2H2;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyVVJOERSRRNVUBE-UHFFFAOYSA-M
MW851.35 g/mol
LogP7.54
Rot. Bonds8

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

bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139154724) has the molecular formula C39H36BF3N10NiO3S and a molecular weight of 851.35 g/mol. Its IUPAC name is bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namebis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139154724
Molecular FormulaC39H36BF3N10NiO3S
Molecular Weight851.35 g/mol
Exact Mass850.21
IUPAC Namebis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.N#CCCC#N.N#CCCC#N.O=S(=O)([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C30H28BN6.2C4H4N2.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*5-3-1-2-4-6;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1-2H2;(H,5,6,7);/q-1;;;;+2/p-1
InChIKeyVVJOERSRRNVUBE-UHFFFAOYSA-M
XLogP7.54
TPSA205.82 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.35
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154722
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(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139154725
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
Tp(Ph,Me)Zn(acac)
CID 139130446
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Tp(Ph,Me)Zn-OMe
CID 139130454
Thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
CID 139131050
Nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;azide
CID 168347880
Cobalt(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;azide
CID 168347881
Bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139128407

Frequently Asked Questions

What is the IUPAC name of bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139154724) is bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.N#CCCC#N.N#CCCC#N.O=S(=O)([O-])C(F)(F)F.[Ni+2].
What is the InChIKey of bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is VVJOERSRRNVUBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.2C4H4N2.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*5-3-1-2-4-6;2-1(3,4)8(5,6)7;/h4-21,31H,1-3H3;2*1-2H2;(H,5,6,7);/q-1;;;;+2/p-1.
What are the key properties of bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 851.35 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139154724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).