5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)

C57H90N2NiO2 — CID 158089514

IUPAC5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.CCCCCc1cc(CC)cc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C44H72N2.C13H20O2.Ni/c1-7-13-19-24-30-44(46-42-35-39(27-22-16-10-4)32-40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-37(25-20-14-8-2)31-38(34-41)26-21-15-9-3;1-3-5-6-7-11-8-10(4-2)9-12(14)13(11)15;/h31-36H,7-30H2,1-6H3;8-9,14-15H,3-7H2,1-2H3;/q;;+2/p-2/b45-43+,46-44+;;
InChIKeyFNXRTPABHDJLBS-KDUZSUQQSA-L
MW894.05 g/mol
LogP16.75
Rot. Bonds32

About 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)

5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+) (PubChem CID 158089514) has the molecular formula C57H90N2NiO2 and a molecular weight of 894.05 g/mol. Its IUPAC name is 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
PubChem CID158089514
Molecular FormulaC57H90N2NiO2
Molecular Weight894.05 g/mol
Exact Mass892.64
IUPAC Name5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.CCCCCc1cc(CC)cc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C44H72N2.C13H20O2.Ni/c1-7-13-19-24-30-44(46-42-35-39(27-22-16-10-4)32-40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-37(25-20-14-8-2)31-38(34-41)26-21-15-9-3;1-3-5-6-7-11-8-10(4-2)9-12(14)13(11)15;/h31-36H,7-30H2,1-6H3;8-9,14-15H,3-7H2,1-2H3;/q;;+2/p-2/b45-43+,46-44+;;
InChIKeyFNXRTPABHDJLBS-KDUZSUQQSA-L
XLogP16.75
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.05
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 157289350
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
7-N,8-N-bis(3,5-dipentylphenyl)hexadecane-7,8-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149076
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);nickel(2+)
CID 173149419
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
CID 87874647

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+) (CID 158089514) is 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+) is CCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.CCCCCc1cc(CC)cc([O-])c1[O-].[Ni+2].
What is the InChIKey of 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is FNXRTPABHDJLBS-KDUZSUQQSA-L. The full InChI is InChI=1S/C44H72N2.C13H20O2.Ni/c1-7-13-19-24-30-44(46-42-35-39(27-22-16-10-4)32-40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-37(25-20-14-8-2)31-38(34-41)26-21-15-9-3;1-3-5-6-7-11-8-10(4-2)9-12(14)13(11)15;/h31-36H,7-30H2,1-6H3;8-9,14-15H,3-7H2,1-2H3;/q;;+2/p-2/b45-43+,46-44+;;.
What are the key properties of 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)?
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 894.05 g/mol, XLogP of 16.75, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 158089514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).