bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)

C50H66N2NiO8 — CID 173149429

IUPACbis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)
SMILESCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCCc1c(CCC)cc(O)c([O-])c1C(=O)O.CCCCc1c(CCC)cc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C22H28N2.2C14H20O4.Ni/c1-3-5-17-21(23-19-13-9-7-10-14-19)22(18-6-4-2)24-20-15-11-8-12-16-20;2*1-3-5-7-10-9(6-4-2)8-11(15)13(16)12(10)14(17)18;/h7-16H,3-6,17-18H2,1-2H3;2*8,15-16H,3-7H2,1-2H3,(H,17,18);/q;;;+2/p-2/b23-21+,24-22+;;;
InChIKeyQVUZKHIHBHPUDA-PNTQUILNSA-L
MW881.78 g/mol
LogP11.83
Rot. Bonds21

About bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)

bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+) (PubChem CID 173149429) has the molecular formula C50H66N2NiO8 and a molecular weight of 881.78 g/mol. Its IUPAC name is bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+).

Molecular Properties

Compound Namebis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)
PubChem CID173149429
Molecular FormulaC50H66N2NiO8
Molecular Weight881.78 g/mol
Exact Mass880.42
IUPAC Namebis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)
SMILESCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCCc1c(CCC)cc(O)c([O-])c1C(=O)O.CCCCc1c(CCC)cc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C22H28N2.2C14H20O4.Ni/c1-3-5-17-21(23-19-13-9-7-10-14-19)22(18-6-4-2)24-20-15-11-8-12-16-20;2*1-3-5-7-10-9(6-4-2)8-11(15)13(16)12(10)14(17)18;/h7-16H,3-6,17-18H2,1-2H3;2*8,15-16H,3-7H2,1-2H3,(H,17,18);/q;;;+2/p-2/b23-21+,24-22+;;;
InChIKeyQVUZKHIHBHPUDA-PNTQUILNSA-L
XLogP11.83
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.78
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

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(3,5-dipropylphenyl)decane-5,6-diimine;bis(4-butyl-2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149226
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
bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173148845
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine;bis(2-carboxy-6-hydroxy-3,4-dipropylphenolate);nickel(2+)
CID 173149433
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(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149064
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(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)
CID 173149079
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
CID 173149022
2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)
CID 173148872

Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)?
The IUPAC name of bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+) (CID 173149429) is bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+).
What is the SMILES notation for bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)?
The canonical SMILES for bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+) is CCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.CCCCc1c(CCC)cc(O)c([O-])c1C(=O)O.CCCCc1c(CCC)cc(O)c([O-])c1C(=O)O.[Ni+2].
What is the InChIKey of bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)?
The InChIKey is QVUZKHIHBHPUDA-PNTQUILNSA-L. The full InChI is InChI=1S/C22H28N2.2C14H20O4.Ni/c1-3-5-17-21(23-19-13-9-7-10-14-19)22(18-6-4-2)24-20-15-11-8-12-16-20;2*1-3-5-7-10-9(6-4-2)8-11(15)13(16)12(10)14(17)18;/h7-16H,3-6,17-18H2,1-2H3;2*8,15-16H,3-7H2,1-2H3,(H,17,18);/q;;;+2/p-2/b23-21+,24-22+;;;.
What are the key properties of bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)?
bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+) has a molecular weight of 881.78 g/mol, XLogP of 11.83, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+) is sourced from PubChem (CID 173149429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).