bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one

C43H30N14NiO — CID 139142454

IUPACbis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one
SMILESCC(C)=O.N#Cc1ccc([N-]c2ccc(C#N)cc2-n2cccn2)c(-n2cccn2)c1.N#Cc1ccc([N-]c2ccc(C#N)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2]
InChIInChI=1S/2C20H12N7.C3H6O.Ni/c2*21-13-15-3-5-17(19(11-15)26-9-1-7-23-26)25-18-6-4-16(14-22)12-20(18)27-10-2-8-24-27;1-3(2)4;/h2*1-12H;1-2H3;/q2*-1;;+2
InChIKeyLFZPZFIEAAJWMF-UHFFFAOYSA-N
MW817.50 g/mol
LogP8.87
Rot. Bonds8

About bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one

bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one (PubChem CID 139142454) has the molecular formula C43H30N14NiO and a molecular weight of 817.50 g/mol. Its IUPAC name is bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one.

Molecular Properties

Compound Namebis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one
PubChem CID139142454
Molecular FormulaC43H30N14NiO
Molecular Weight817.50 g/mol
Exact Mass816.21
IUPAC Namebis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one
SMILESCC(C)=O.N#Cc1ccc([N-]c2ccc(C#N)cc2-n2cccn2)c(-n2cccn2)c1.N#Cc1ccc([N-]c2ccc(C#N)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2]
InChIInChI=1S/2C20H12N7.C3H6O.Ni/c2*21-13-15-3-5-17(19(11-15)26-9-1-7-23-26)25-18-6-4-16(14-22)12-20(18)27-10-2-8-24-27;1-3(2)4;/h2*1-12H;1-2H3;/q2*-1;;+2
InChIKeyLFZPZFIEAAJWMF-UHFFFAOYSA-N
XLogP8.87
TPSA211.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.50
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

Bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)
CID 139142453
Bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)
CID 139142452

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one?
The IUPAC name of bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one (CID 139142454) is bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one.
What is the SMILES notation for bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one?
The canonical SMILES for bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one is CC(C)=O.N#Cc1ccc([N-]c2ccc(C#N)cc2-n2cccn2)c(-n2cccn2)c1.N#Cc1ccc([N-]c2ccc(C#N)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2].
What is the InChIKey of bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one?
The InChIKey is LFZPZFIEAAJWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12N7.C3H6O.Ni/c2*21-13-15-3-5-17(19(11-15)26-9-1-7-23-26)25-18-6-4-16(14-22)12-20(18)27-10-2-8-24-27;1-3(2)4;/h2*1-12H;1-2H3;/q2*-1;;+2.
What are the key properties of bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one?
bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one has a molecular weight of 817.50 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-cyano-2-pyrazol-1-ylphenyl)azanide);nickel(2+);propan-2-one is sourced from PubChem (CID 139142454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).