bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)

C43H52N2NiO8 — CID 173148845

IUPACbis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
SMILESCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCc1cc(O)c([O-])c(C(=O)O)c1C.CCc1cc(O)c([O-])c(C(=O)O)c1C.[Ni+2]
InChIInChI=1S/C23H30N2.2C10H12O4.Ni/c1-3-5-9-19-23(25-21-16-12-8-13-17-21)22(18-6-4-2)24-20-14-10-7-11-15-20;2*1-3-6-4-7(11)9(12)8(5(6)2)10(13)14;/h7-8,10-17H,3-6,9,18-19H2,1-2H3;2*4,11-12H,3H2,1-2H3,(H,13,14);/q;;;+2/p-2/b24-22+,25-23+;;;
InChIKeyHMVSKFYLUSZYBK-ZYKQPDPQSA-L
MW783.59 g/mol
LogP9.37
Rot. Bonds14

About bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)

bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+) (PubChem CID 173148845) has the molecular formula C43H52N2NiO8 and a molecular weight of 783.59 g/mol. Its IUPAC name is bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+).

Molecular Properties

Compound Namebis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
PubChem CID173148845
Molecular FormulaC43H52N2NiO8
Molecular Weight783.59 g/mol
Exact Mass782.31
IUPAC Namebis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
SMILESCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCc1cc(O)c([O-])c(C(=O)O)c1C.CCc1cc(O)c([O-])c(C(=O)O)c1C.[Ni+2]
InChIInChI=1S/C23H30N2.2C10H12O4.Ni/c1-3-5-9-19-23(25-21-16-12-8-13-17-21)22(18-6-4-2)24-20-14-10-7-11-15-20;2*1-3-6-4-7(11)9(12)8(5(6)2)10(13)14;/h7-8,10-17H,3-6,9,18-19H2,1-2H3;2*4,11-12H,3H2,1-2H3,(H,13,14);/q;;;+2/p-2/b24-22+,25-23+;;;
InChIKeyHMVSKFYLUSZYBK-ZYKQPDPQSA-L
XLogP9.37
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.59
LogP ≤ 59.37
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-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)
CID 173149420
bis(2-carboxy-3,4-diethyl-6-hydroxyphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173149253
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
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-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)
CID 173149079
bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
CID 173149022
5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149064
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
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149226
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149334
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
CID 173149011
7-N,8-N-bis(3,4-dipropylphenyl)hexadecane-7,8-diimine;bis(3-butyl-2-carboxy-6-hydroxy-4-pentylphenolate);nickel(2+)
CID 173149259

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)?
The IUPAC name of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+) (CID 173148845) is bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+).
What is the SMILES notation for bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)?
The canonical SMILES for bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+) is CCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCc1cc(O)c([O-])c(C(=O)O)c1C.CCc1cc(O)c([O-])c(C(=O)O)c1C.[Ni+2].
What is the InChIKey of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)?
The InChIKey is HMVSKFYLUSZYBK-ZYKQPDPQSA-L. The full InChI is InChI=1S/C23H30N2.2C10H12O4.Ni/c1-3-5-9-19-23(25-21-16-12-8-13-17-21)22(18-6-4-2)24-20-14-10-7-11-15-20;2*1-3-6-4-7(11)9(12)8(5(6)2)10(13)14;/h7-8,10-17H,3-6,9,18-19H2,1-2H3;2*4,11-12H,3H2,1-2H3,(H,13,14);/q;;;+2/p-2/b24-22+,25-23+;;;.
What are the key properties of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)?
bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+) has a molecular weight of 783.59 g/mol, XLogP of 9.37, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+) is sourced from PubChem (CID 173148845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).