1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)

C42H43FN2NiO2 — CID 87967621

IUPAC1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)
SMILESCC(C)(C)c1cc(F)c(C(C)(C)C)c([O-])c1[O-].Cc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2C)/c2cccc3cccc/1c23.[Ni+2]
InChIInChI=1S/C28H24N2.C14H21FO2.Ni/c1-17-9-5-10-18(2)25(17)29-27-22-15-7-13-21-14-8-16-23(24(21)22)28(27)30-26-19(3)11-6-12-20(26)4;1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16;/h5-16H,1-4H3;7,16-17H,1-6H3;/q;;+2/p-2/b29-27+,30-28+;;
InChIKeyLSELIRMTAWLNKT-ZQGAZYNISA-L
MW685.51 g/mol
LogP9.89
Rot. Bonds2

About 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)

1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+) (PubChem CID 87967621) has the molecular formula C42H43FN2NiO2 and a molecular weight of 685.51 g/mol. Its IUPAC name is 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)
PubChem CID87967621
Molecular FormulaC42H43FN2NiO2
Molecular Weight685.51 g/mol
Exact Mass684.27
IUPAC Name1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)
SMILESCC(C)(C)c1cc(F)c(C(C)(C)C)c([O-])c1[O-].Cc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2C)/c2cccc3cccc/1c23.[Ni+2]
InChIInChI=1S/C28H24N2.C14H21FO2.Ni/c1-17-9-5-10-18(2)25(17)29-27-22-15-7-13-21-14-8-16-23(24(21)22)28(27)30-26-19(3)11-6-12-20(26)4;1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16;/h5-16H,1-4H3;7,16-17H,1-6H3;/q;;+2/p-2/b29-27+,30-28+;;
InChIKeyLSELIRMTAWLNKT-ZQGAZYNISA-L
XLogP9.89
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.51
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+) (CID 87967621) is 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+) is CC(C)(C)c1cc(F)c(C(C)(C)C)c([O-])c1[O-].Cc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2C)/c2cccc3cccc/1c23.[Ni+2].
What is the InChIKey of 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)?
The InChIKey is LSELIRMTAWLNKT-ZQGAZYNISA-L. The full InChI is InChI=1S/C28H24N2.C14H21FO2.Ni/c1-17-9-5-10-18(2)25(17)29-27-22-15-7-13-21-14-8-16-23(24(21)22)28(27)30-26-19(3)11-6-12-20(26)4;1-13(2,3)8-7-9(15)10(14(4,5)6)12(17)11(8)16;/h5-16H,1-4H3;7,16-17H,1-6H3;/q;;+2/p-2/b29-27+,30-28+;;.
What are the key properties of 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)?
1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+) has a molecular weight of 685.51 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 87967621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).