bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)

C40H54N12NiO6 — CID 158092300

IUPACbis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)
SMILESCc1cc(/N=N\c2c([O-])n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)n[nH]1.Cc1cc(/N=N\c2c([O-])n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)n[nH]1.[Ni+2]
InChIInChI=1S/2C20H28N6O3.Ni/c2*1-13-12-16(22-21-13)23-24-17-18(27)25(14-8-4-2-5-9-14)20(29)26(19(17)28)15-10-6-3-7-11-15;/h2*12,14-15,27H,2-11H2,1H3,(H,21,22);/q;;+2/p-2/b2*24-23-;
InChIKeyFOGHNANOVFCMNG-QZVDAIQISA-L
MW857.64 g/mol
LogP7.08
Rot. Bonds8

About bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)

bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+) (PubChem CID 158092300) has the molecular formula C40H54N12NiO6 and a molecular weight of 857.64 g/mol. Its IUPAC name is bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+).

Molecular Properties

Compound Namebis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)
PubChem CID158092300
Molecular FormulaC40H54N12NiO6
Molecular Weight857.64 g/mol
Exact Mass856.36
IUPAC Namebis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)
SMILESCc1cc(/N=N\c2c([O-])n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)n[nH]1.Cc1cc(/N=N\c2c([O-])n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)n[nH]1.[Ni+2]
InChIInChI=1S/2C20H28N6O3.Ni/c2*1-13-12-16(22-21-13)23-24-17-18(27)25(14-8-4-2-5-9-14)20(29)26(19(17)28)15-10-6-3-7-11-15;/h2*12,14-15,27H,2-11H2,1H3,(H,21,22);/q;;+2/p-2/b2*24-23-;
InChIKeyFOGHNANOVFCMNG-QZVDAIQISA-L
XLogP7.08
TPSA240.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.64
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+) with MolForge

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Related Compounds

1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate
CID 14022851
1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
CID 148955013
2-cyclohexyl-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-4H-pyrazol-3-one
CID 11853010
3-cyclohexyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 135409934
N-(1,3-dicyclohexyl-2,6-dioxopyrimidin-4-yl)methanesulfonamide
CID 142628357
3-cyclohexyl-5-methyl-1H-pyrazole;ethane
CID 144662747
3-cyclobutyl-6-methyl-1H-pyrimidine-2,4-dione
CID 69179314
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 126479001
3-cyclohexyl-5-methyl-1H-imidazol-2-one
CID 81446613
4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione
CID 158067760
8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione
CID 158695416
4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
CID 95126083

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)?
The IUPAC name of bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+) (CID 158092300) is bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+).
What is the SMILES notation for bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)?
The canonical SMILES for bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+) is Cc1cc(/N=N\c2c([O-])n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)n[nH]1.Cc1cc(/N=N\c2c([O-])n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)n[nH]1.[Ni+2].
What is the InChIKey of bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)?
The InChIKey is FOGHNANOVFCMNG-QZVDAIQISA-L. The full InChI is InChI=1S/2C20H28N6O3.Ni/c2*1-13-12-16(22-21-13)23-24-17-18(27)25(14-8-4-2-5-9-14)20(29)26(19(17)28)15-10-6-3-7-11-15;/h2*12,14-15,27H,2-11H2,1H3,(H,21,22);/q;;+2/p-2/b2*24-23-;.
What are the key properties of bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+)?
bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+) has a molecular weight of 857.64 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dicyclohexyl-5-[(5-methyl-1H-pyrazol-3-yl)diazenyl]-2,6-dioxopyrimidin-4-olate);nickel(2+) is sourced from PubChem (CID 158092300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).