bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)

C42H50N2NiO8 — CID 173149185

IUPACbis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
SMILESCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCc1ccc(O)c([O-])c1C(=O)O.CCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C24H32N2.2C9H10O4.Ni/c1-3-5-7-14-20-24(26-22-17-12-9-13-18-22)23(19-6-4-2)25-21-15-10-8-11-16-21;2*1-2-5-3-4-6(10)8(11)7(5)9(12)13;/h8-13,15-18H,3-7,14,19-20H2,1-2H3;2*3-4,10-11H,2H2,1H3,(H,12,13);/q;;;+2/p-2/b25-23+,26-24+;;;
InChIKeyADEZMNSWHODOOD-COWOPEBESA-L
MW769.56 g/mol
LogP9.14
Rot. Bonds15

About bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)

bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+) (PubChem CID 173149185) has the molecular formula C42H50N2NiO8 and a molecular weight of 769.56 g/mol. Its IUPAC name is bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+).

Molecular Properties

Compound Namebis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
PubChem CID173149185
Molecular FormulaC42H50N2NiO8
Molecular Weight769.56 g/mol
Exact Mass768.29
IUPAC Namebis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
SMILESCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCc1ccc(O)c([O-])c1C(=O)O.CCc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C24H32N2.2C9H10O4.Ni/c1-3-5-7-14-20-24(26-22-17-12-9-13-18-22)23(19-6-4-2)25-21-15-10-8-11-16-21;2*1-2-5-3-4-6(10)8(11)7(5)9(12)13;/h8-13,15-18H,3-7,14,19-20H2,1-2H3;2*3-4,10-11H,2H2,1H3,(H,12,13);/q;;;+2/p-2/b25-23+,26-24+;;;
InChIKeyADEZMNSWHODOOD-COWOPEBESA-L
XLogP9.14
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.56
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
CID 173149022
bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173148845
bis(2-carboxy-3,4-diethyl-6-hydroxyphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173149253
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149334
bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)
CID 173149420
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(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
CID 173149011
5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)
CID 173149460
9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)
CID 173148974
bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)
CID 173149429
5-N,6-N-diphenyldodecane-5,6-diimine;4-ethyl-5-propylbenzene-1,2-diolate;nickel(2+)
CID 162040579
5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)
CID 173149079

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)?
The IUPAC name of bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+) (CID 173149185) is bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+).
What is the SMILES notation for bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)?
The canonical SMILES for bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+) is CCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCc1ccc(O)c([O-])c1C(=O)O.CCc1ccc(O)c([O-])c1C(=O)O.[Ni+2].
What is the InChIKey of bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)?
The InChIKey is ADEZMNSWHODOOD-COWOPEBESA-L. The full InChI is InChI=1S/C24H32N2.2C9H10O4.Ni/c1-3-5-7-14-20-24(26-22-17-12-9-13-18-22)23(19-6-4-2)25-21-15-10-8-11-16-21;2*1-2-5-3-4-6(10)8(11)7(5)9(12)13;/h8-13,15-18H,3-7,14,19-20H2,1-2H3;2*3-4,10-11H,2H2,1H3,(H,12,13);/q;;;+2/p-2/b25-23+,26-24+;;;.
What are the key properties of bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)?
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+) has a molecular weight of 769.56 g/mol, XLogP of 9.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+) is sourced from PubChem (CID 173149185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).