bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)

C38H30Br2N10Ni — CID 139142452

IUPACbis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)
SMILESCc1ccc([N-]c2ccc(Br)cc2-n2cccn2)c(-n2cccn2)c1.Cc1ccc([N-]c2ccc(Br)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2]
InChIInChI=1S/2C19H15BrN5.Ni/c2*1-14-4-6-16(18(12-14)24-10-2-8-21-24)23-17-7-5-15(20)13-19(17)25-11-3-9-22-25;/h2*2-13H,1H3;/q2*-1;+2
InChIKeyKBTKILOWGAGDBN-UHFFFAOYSA-N
MW845.23 g/mol
LogP10.93
Rot. Bonds8

About bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)

bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+) (PubChem CID 139142452) has the molecular formula C38H30Br2N10Ni and a molecular weight of 845.23 g/mol. Its IUPAC name is bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+).

Molecular Properties

Compound Namebis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)
PubChem CID139142452
Molecular FormulaC38H30Br2N10Ni
Molecular Weight845.23 g/mol
Exact Mass842.04
IUPAC Namebis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)
SMILESCc1ccc([N-]c2ccc(Br)cc2-n2cccn2)c(-n2cccn2)c1.Cc1ccc([N-]c2ccc(Br)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2]
InChIInChI=1S/2C19H15BrN5.Ni/c2*1-14-4-6-16(18(12-14)24-10-2-8-21-24)23-17-7-5-15(20)13-19(17)25-11-3-9-22-25;/h2*2-13H,1H3;/q2*-1;+2
InChIKeyKBTKILOWGAGDBN-UHFFFAOYSA-N
XLogP10.93
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.23
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)?
The IUPAC name of bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+) (CID 139142452) is bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+).
What is the SMILES notation for bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)?
The canonical SMILES for bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+) is Cc1ccc([N-]c2ccc(Br)cc2-n2cccn2)c(-n2cccn2)c1.Cc1ccc([N-]c2ccc(Br)cc2-n2cccn2)c(-n2cccn2)c1.[Ni+2].
What is the InChIKey of bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)?
The InChIKey is KBTKILOWGAGDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15BrN5.Ni/c2*1-14-4-6-16(18(12-14)24-10-2-8-21-24)23-17-7-5-15(20)13-19(17)25-11-3-9-22-25;/h2*2-13H,1H3;/q2*-1;+2.
What are the key properties of bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+)?
bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+) has a molecular weight of 845.23 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-bromo-2-pyrazol-1-ylphenyl)-(4-methyl-2-pyrazol-1-ylphenyl)azanide);nickel(2+) is sourced from PubChem (CID 139142452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).