bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)

C38H30F6N2NiO2 — CID 139204042

IUPACbis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)
SMILESC/C(=N\c1ccc(C(F)(F)F)cc1)C1=C([O-])c2ccccc2CC1.C/C(=N\c1ccc(C(F)(F)F)cc1)C1=C([O-])c2ccccc2CC1.[Ni+2]
InChIInChI=1S/2C19H16F3NO.Ni/c2*1-12(23-15-9-7-14(8-10-15)19(20,21)22)16-11-6-13-4-2-3-5-17(13)18(16)24;/h2*2-5,7-10,24H,6,11H2,1H3;/q;;+2/p-2/b2*23-12+;
InChIKeyQFAXVMNCOQUREW-DJFKQLQMSA-L
MW719.35 g/mol
LogP9.03
Rot. Bonds4

About bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)

bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) (PubChem CID 139204042) has the molecular formula C38H30F6N2NiO2 and a molecular weight of 719.35 g/mol. Its IUPAC name is bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+).

Molecular Properties

Compound Namebis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)
PubChem CID139204042
Molecular FormulaC38H30F6N2NiO2
Molecular Weight719.35 g/mol
Exact Mass718.16
IUPAC Namebis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)
SMILESC/C(=N\c1ccc(C(F)(F)F)cc1)C1=C([O-])c2ccccc2CC1.C/C(=N\c1ccc(C(F)(F)F)cc1)C1=C([O-])c2ccccc2CC1.[Ni+2]
InChIInChI=1S/2C19H16F3NO.Ni/c2*1-12(23-15-9-7-14(8-10-15)19(20,21)22)16-11-6-13-4-2-3-5-17(13)18(16)24;/h2*2-5,7-10,24H,6,11H2,1H3;/q;;+2/p-2/b2*23-12+;
InChIKeyQFAXVMNCOQUREW-DJFKQLQMSA-L
XLogP9.03
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.35
LogP ≤ 59.03
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

N-phenyl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11300013
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethan(15N)imine
CID 177400507
1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
CID 20701862
N-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139245860
potassium 2-methyl-3,4-dihydronaphthalen-1-olate
CID 23704656
2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12957299
N-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]methanimine
CID 2317227
3-[4-(trifluoromethyl)phenyl]-1H-indene
CID 90234386
3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
CID 135442008
9,10-dihydrophenanthrene;ethane
CID 143759681
2-propan-2-ylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59340364
2,3-dihydroindene-1-thione;ethane
CID 142140670

Frequently Asked Questions

What is the IUPAC name of bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
The IUPAC name of bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) (CID 139204042) is bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+).
What is the SMILES notation for bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
The canonical SMILES for bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) is C/C(=N\c1ccc(C(F)(F)F)cc1)C1=C([O-])c2ccccc2CC1.C/C(=N\c1ccc(C(F)(F)F)cc1)C1=C([O-])c2ccccc2CC1.[Ni+2].
What is the InChIKey of bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
The InChIKey is QFAXVMNCOQUREW-DJFKQLQMSA-L. The full InChI is InChI=1S/2C19H16F3NO.Ni/c2*1-12(23-15-9-7-14(8-10-15)19(20,21)22)16-11-6-13-4-2-3-5-17(13)18(16)24;/h2*2-5,7-10,24H,6,11H2,1H3;/q;;+2/p-2/b2*23-12+;.
What are the key properties of bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+)?
bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) has a molecular weight of 719.35 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-3,4-dihydronaphthalen-1-olate);nickel(2+) is sourced from PubChem (CID 139204042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).