bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

C74H66B2F6N16Ni2O6S2 — CID 139154725

IUPACbis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.N#Cc1ccc(C#N)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ni+2].[Ni+2]
InChIInChI=1S/2C30H28BN6.C8H4N2.2C2H3N.2CHF3O3S.2Ni/c2*1-22-19-28(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;9-5-7-1-2-8(6-10)4-3-7;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h2*4-21,31H,1-3H3;1-4H;2*1H3;2*(H,5,6,7);;/q2*-1;;;;;;2*+2/p-2
InChIKeyIQCVKOUMWDZWDW-UHFFFAOYSA-L
MW1592.58 g/mol
LogP14.32
Rot. Bonds12

About bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)

bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (PubChem CID 139154725) has the molecular formula C74H66B2F6N16Ni2O6S2 and a molecular weight of 1592.58 g/mol. Its IUPAC name is bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namebis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
PubChem CID139154725
Molecular FormulaC74H66B2F6N16Ni2O6S2
Molecular Weight1592.58 g/mol
Exact Mass1590.36
IUPAC Namebis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
SMILESCC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.N#Cc1ccc(C#N)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ni+2].[Ni+2]
InChIInChI=1S/2C30H28BN6.C8H4N2.2C2H3N.2CHF3O3S.2Ni/c2*1-22-19-28(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;9-5-7-1-2-8(6-10)4-3-7;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h2*4-21,31H,1-3H3;1-4H;2*1H3;2*(H,5,6,7);;/q2*-1;;;;;;2*+2/p-2
InChIKeyIQCVKOUMWDZWDW-UHFFFAOYSA-L
XLogP14.32
TPSA316.48 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.58
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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

Bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154722
Bis(butanedinitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154724
Bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
CID 139167632
Dichloromethane;bis(3-diphenylphosphaniumylpropyl(diphenyl)phosphanium);bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 168347509
Bis[Hydro-tris(3-cumyl-5-methyl-pyrazol-1-yl)-borato-zink]-sulfid
CID 139135233
Nickel(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139137458
Iron(2+);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)
CID 139138077

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The IUPAC name of bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) (CID 139154725) is bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide).
What is the SMILES notation for bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The canonical SMILES for bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is CC#N.CC#N.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.N#Cc1ccc(C#N)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ni+2].[Ni+2].
What is the InChIKey of bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
The InChIKey is IQCVKOUMWDZWDW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H28BN6.C8H4N2.2C2H3N.2CHF3O3S.2Ni/c2*1-22-19-28(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;9-5-7-1-2-8(6-10)4-3-7;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h2*4-21,31H,1-3H3;1-4H;2*1H3;2*(H,5,6,7);;/q2*-1;;;;;;2*+2/p-2.
What are the key properties of bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide)?
bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) has a molecular weight of 1592.58 g/mol, XLogP of 14.32, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);benzene-1,4-dicarbonitrile;bis(nickel(2+));bis(trifluoromethanesulfonate);bis(tris(5-methyl-3-phenylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139154725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).