carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel

C27H20F3N2Ni- — CID 59881849

IUPACcarbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel
SMILESCc1ccccc1/N=C1C(=N/c2ccccc2C(F)(F)F)/c2cccc3cccc/1c23.[CH3-].[Ni]
InChIInChI=1S/C26H17F3N2.CH3.Ni/c1-16-8-2-4-14-21(16)30-24-18-11-6-9-17-10-7-12-19(23(17)18)25(24)31-22-15-5-3-13-20(22)26(27,28)29;;/h2-15H,1H3;1H3;/q;-1;/b30-24+,31-25+;;
InChIKeyJOQPNHSRICVQSF-XPTKVRPFSA-N
MW488.16 g/mol
LogP7.87
Rot. Bonds2

About carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel

carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel (PubChem CID 59881849) has the molecular formula C27H20F3N2Ni- and a molecular weight of 488.16 g/mol. Its IUPAC name is carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel.

Molecular Properties

Compound Namecarbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel
PubChem CID59881849
Molecular FormulaC27H20F3N2Ni-
Molecular Weight488.16 g/mol
Exact Mass487.09
IUPAC Namecarbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel
SMILESCc1ccccc1/N=C1C(=N/c2ccccc2C(F)(F)F)/c2cccc3cccc/1c23.[CH3-].[Ni]
InChIInChI=1S/C26H17F3N2.CH3.Ni/c1-16-8-2-4-14-21(16)30-24-18-11-6-9-17-10-7-12-19(23(17)18)25(24)31-22-15-5-3-13-20(22)26(27,28)29;;/h2-15H,1H3;1H3;/q;-1;/b30-24+,31-25+;;
InChIKeyJOQPNHSRICVQSF-XPTKVRPFSA-N
XLogP7.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.16
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel?
The IUPAC name of carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel (CID 59881849) is carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel.
What is the SMILES notation for carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel?
The canonical SMILES for carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel is Cc1ccccc1/N=C1C(=N/c2ccccc2C(F)(F)F)/c2cccc3cccc/1c23.[CH3-].[Ni].
What is the InChIKey of carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel?
The InChIKey is JOQPNHSRICVQSF-XPTKVRPFSA-N. The full InChI is InChI=1S/C26H17F3N2.CH3.Ni/c1-16-8-2-4-14-21(16)30-24-18-11-6-9-17-10-7-12-19(23(17)18)25(24)31-22-15-5-3-13-20(22)26(27,28)29;;/h2-15H,1H3;1H3;/q;-1;/b30-24+,31-25+;;.
What are the key properties of carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel?
carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel has a molecular weight of 488.16 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine;nickel is sourced from PubChem (CID 59881849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).