bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)

C36H30F2N2NiO2 — CID 139204046

IUPACbis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)
SMILESC/C(=N\c1ccc(F)cc1)C1=C([O-])c2ccccc2CC1.C/C(=N\c1ccc(F)cc1)C1=C([O-])c2ccccc2CC1.[Ni+2]
InChIInChI=1S/2C18H16FNO.Ni/c2*1-12(20-15-9-7-14(19)8-10-15)16-11-6-13-4-2-3-5-17(13)18(16)21;/h2*2-5,7-10,21H,6,11H2,1H3;/q;;+2/p-2/b2*20-12+;
InChIKeyXWHPOLYVOATUSN-KJIDPWMZSA-L
MW619.34 g/mol
LogP7.27
Rot. Bonds4

About bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)

bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) (PubChem CID 139204046) has the molecular formula C36H30F2N2NiO2 and a molecular weight of 619.34 g/mol. Its IUPAC name is bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+).

Molecular Properties

Compound Namebis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)
PubChem CID139204046
Molecular FormulaC36H30F2N2NiO2
Molecular Weight619.34 g/mol
Exact Mass618.16
IUPAC Namebis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)
SMILESC/C(=N\c1ccc(F)cc1)C1=C([O-])c2ccccc2CC1.C/C(=N\c1ccc(F)cc1)C1=C([O-])c2ccccc2CC1.[Ni+2]
InChIInChI=1S/2C18H16FNO.Ni/c2*1-12(20-15-9-7-14(19)8-10-15)16-11-6-13-4-2-3-5-17(13)18(16)21;/h2*2-5,7-10,21H,6,11H2,1H3;/q;;+2/p-2/b2*20-12+;
InChIKeyXWHPOLYVOATUSN-KJIDPWMZSA-L
XLogP7.27
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.34
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)
CID 139204042
potassium 2-methyl-3,4-dihydronaphthalen-1-olate
CID 23704656
9,10-dihydrophenanthrene;ethane
CID 143759681
2,3-dihydroindene-1-thione;ethane
CID 142140670
2-propan-2-ylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59340364
N-[(E)-2,3-dihydroinden-1-ylideneamino]-4-fluorobenzamide
CID 6255931
dibromonickel;N-(4-fluorophenyl)-1-[6-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 140582338
1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
CID 20701862
bis(2-acetyl-3H-inden-1-olate);ethanolate;titanium
CID 50937225
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
N-(4-fluorophenyl)-1-(4-methoxyphenyl)ethanimine
CID 139246217

Frequently Asked Questions

What is the IUPAC name of bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
The IUPAC name of bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) (CID 139204046) is bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+).
What is the SMILES notation for bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
The canonical SMILES for bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) is C/C(=N\c1ccc(F)cc1)C1=C([O-])c2ccccc2CC1.C/C(=N\c1ccc(F)cc1)C1=C([O-])c2ccccc2CC1.[Ni+2].
What is the InChIKey of bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
The InChIKey is XWHPOLYVOATUSN-KJIDPWMZSA-L. The full InChI is InChI=1S/2C18H16FNO.Ni/c2*1-12(20-15-9-7-14(19)8-10-15)16-11-6-13-4-2-3-5-17(13)18(16)21;/h2*2-5,7-10,21H,6,11H2,1H3;/q;;+2/p-2/b2*20-12+;.
What are the key properties of bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) has a molecular weight of 619.34 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) is sourced from PubChem (CID 139204046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).