bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)

C40H30F6N10Ni — CID 139142453

IUPACbis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)
SMILESCc1ccc([N-]c2ccc(C(F)(F)F)cc2-n2cccn2)c(-n2cccn2)c1.Cc1ccc([N-]c2ccc(C(F)(F)F)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2]
InChIInChI=1S/2C20H15F3N5.Ni/c2*1-14-4-6-16(18(12-14)27-10-2-8-24-27)26-17-7-5-15(20(21,22)23)13-19(17)28-11-3-9-25-28;/h2*2-13H,1H3;/q2*-1;+2
InChIKeyHRJGYOAQLZGZMU-UHFFFAOYSA-N
MW823.43 g/mol
LogP11.44
Rot. Bonds8

About bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)

bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+) (PubChem CID 139142453) has the molecular formula C40H30F6N10Ni and a molecular weight of 823.43 g/mol. Its IUPAC name is bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+).

Molecular Properties

Compound Namebis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)
PubChem CID139142453
Molecular FormulaC40H30F6N10Ni
Molecular Weight823.43 g/mol
Exact Mass822.19
IUPAC Namebis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)
SMILESCc1ccc([N-]c2ccc(C(F)(F)F)cc2-n2cccn2)c(-n2cccn2)c1.Cc1ccc([N-]c2ccc(C(F)(F)F)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2]
InChIInChI=1S/2C20H15F3N5.Ni/c2*1-14-4-6-16(18(12-14)27-10-2-8-24-27)26-17-7-5-15(20(21,22)23)13-19(17)28-11-3-9-25-28;/h2*2-13H,1H3;/q2*-1;+2
InChIKeyHRJGYOAQLZGZMU-UHFFFAOYSA-N
XLogP11.44
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.43
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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3-(2,6-Dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium
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Frequently Asked Questions

What is the IUPAC name of bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)?
The IUPAC name of bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+) (CID 139142453) is bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+).
What is the SMILES notation for bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)?
The canonical SMILES for bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+) is Cc1ccc([N-]c2ccc(C(F)(F)F)cc2-n2cccn2)c(-n2cccn2)c1.Cc1ccc([N-]c2ccc(C(F)(F)F)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2].
What is the InChIKey of bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)?
The InChIKey is HRJGYOAQLZGZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15F3N5.Ni/c2*1-14-4-6-16(18(12-14)27-10-2-8-24-27)26-17-7-5-15(20(21,22)23)13-19(17)28-11-3-9-25-28;/h2*2-13H,1H3;/q2*-1;+2.
What are the key properties of bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+)?
bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+) has a molecular weight of 823.43 g/mol, XLogP of 11.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-methyl-2-pyrazol-1-ylphenyl)-[2-pyrazol-1-yl-4-(trifluoromethyl)phenyl]azanide);nickel(2+) is sourced from PubChem (CID 139142453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).