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

C42H50N2NiO8 — CID 173149022

IUPACbis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
SMILESCCCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.Cc1ccc(O)c([O-])c1C(=O)O.Cc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C26H36N2.2C8H8O4.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;2*1-4-2-3-5(9)7(10)6(4)8(11)12;/h10-15,17-20H,3-9,16,21-22H2,1-2H3;2*2-3,9-10H,1H3,(H,11,12);/q;;;+2/p-2/b27-25+,28-26+;;;
InChIKeyRSIGRFRKIWTHTQ-VDZIRWKTSA-L
MW769.56 g/mol
LogP9.41
Rot. Bonds15

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

bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+) (PubChem CID 173149022) has the molecular formula C42H50N2NiO8 and a molecular weight of 769.56 g/mol. Its IUPAC name is bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+).

Molecular Properties

Compound Namebis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
PubChem CID173149022
Molecular FormulaC42H50N2NiO8
Molecular Weight769.56 g/mol
Exact Mass768.29
IUPAC Namebis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
SMILESCCCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.Cc1ccc(O)c([O-])c1C(=O)O.Cc1ccc(O)c([O-])c1C(=O)O.[Ni+2]
InChIInChI=1S/C26H36N2.2C8H8O4.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;2*1-4-2-3-5(9)7(10)6(4)8(11)12;/h10-15,17-20H,3-9,16,21-22H2,1-2H3;2*2-3,9-10H,1H3,(H,11,12);/q;;;+2/p-2/b27-25+,28-26+;;;
InChIKeyRSIGRFRKIWTHTQ-VDZIRWKTSA-L
XLogP9.41
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 ≤ 59.41
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-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173148845
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);nickel(2+)
CID 173149011
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
5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)
CID 173149266
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-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149334
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-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
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
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)?
The IUPAC name of bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+) (CID 173149022) is bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+).
What is the SMILES notation for bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)?
The canonical SMILES for bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+) is CCCCCCCCC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.Cc1ccc(O)c([O-])c1C(=O)O.Cc1ccc(O)c([O-])c1C(=O)O.[Ni+2].
What is the InChIKey of bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)?
The InChIKey is RSIGRFRKIWTHTQ-VDZIRWKTSA-L. The full InChI is InChI=1S/C26H36N2.2C8H8O4.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;2*1-4-2-3-5(9)7(10)6(4)8(11)12;/h10-15,17-20H,3-9,16,21-22H2,1-2H3;2*2-3,9-10H,1H3,(H,11,12);/q;;;+2/p-2/b27-25+,28-26+;;;.
What are the key properties of bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)?
bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+) has a molecular weight of 769.56 g/mol, XLogP of 9.41, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+) is sourced from PubChem (CID 173149022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).