5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)

C39H54N2NiO2 — CID 162206281

IUPAC5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCCCc1ccc([O-])c([O-])c1CC.[Ni+2]
InChIInChI=1S/C26H36N2.C13H20O2.Ni/c1-3-5-7-8-9-16-22-26(28-24-19-14-11-15-20-24)25(21-6-4-2)27-23-17-12-10-13-18-23;1-3-5-6-7-10-8-9-12(14)13(15)11(10)4-2;/h10-15,17-20H,3-9,16,21-22H2,1-2H3;8-9,14-15H,3-7H2,1-2H3;/q;;+2/p-2/b27-25+,28-26+;;
InChIKeyZSFRTVCNYUOINY-LDLMNINZSA-L
MW641.57 g/mol
LogP10.60
Rot. Bonds18

About 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)

5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+) (PubChem CID 162206281) has the molecular formula C39H54N2NiO2 and a molecular weight of 641.57 g/mol. Its IUPAC name is 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
PubChem CID162206281
Molecular FormulaC39H54N2NiO2
Molecular Weight641.57 g/mol
Exact Mass640.35
IUPAC Name5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCCCc1ccc([O-])c([O-])c1CC.[Ni+2]
InChIInChI=1S/C26H36N2.C13H20O2.Ni/c1-3-5-7-8-9-16-22-26(28-24-19-14-11-15-20-24)25(21-6-4-2)27-23-17-12-10-13-18-23;1-3-5-6-7-10-8-9-12(14)13(15)11(10)4-2;/h10-15,17-20H,3-9,16,21-22H2,1-2H3;8-9,14-15H,3-7H2,1-2H3;/q;;+2/p-2/b27-25+,28-26+;;
InChIKeyZSFRTVCNYUOINY-LDLMNINZSA-L
XLogP10.60
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 510.60
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'}

Analyze 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+) with MolForge

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Related Compounds

5-N,6-N-diphenyldodecane-5,6-diimine;4-ethyl-5-propylbenzene-1,2-diolate;nickel(2+)
CID 162040579
5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate
CID 162052601
5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 157289350
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780
6-N-(3,4-dipentylphenyl)-5-N-phenyldecane-5,6-diimine;palladium
CID 87911026
bis(2-carboxy-3,4-diethyl-6-hydroxyphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173149253
6-N,7-N-diphenyldodecane-6,7-diimine;palladium
CID 87874738
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
CID 158089514
3-N,4-N-diphenyldecane-3,4-diimine;palladium
CID 87876539
3-N,4-N-diphenyldecane-3,4-diimine;nickel
CID 87875369

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+) (CID 162206281) is 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+) is CCCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCCCc1ccc([O-])c([O-])c1CC.[Ni+2].
What is the InChIKey of 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is ZSFRTVCNYUOINY-LDLMNINZSA-L. The full InChI is InChI=1S/C26H36N2.C13H20O2.Ni/c1-3-5-7-8-9-16-22-26(28-24-19-14-11-15-20-24)25(21-6-4-2)27-23-17-12-10-13-18-23;1-3-5-6-7-10-8-9-12(14)13(15)11(10)4-2;/h10-15,17-20H,3-9,16,21-22H2,1-2H3;8-9,14-15H,3-7H2,1-2H3;/q;;+2/p-2/b27-25+,28-26+;;.
What are the key properties of 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)?
5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 641.57 g/mol, XLogP of 10.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 162206281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).