bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)

C50H66N2O8Pd — CID 173149420

IUPACbis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)
SMILESCCCCCCCCC(=N\c1ccccc1)/C(CCCCCCCC)=N/c1ccccc1.CCc1cc(O)c([O-])c(C(=O)O)c1C.CCc1cc(O)c([O-])c(C(=O)O)c1C.[Pd+2]
InChIInChI=1S/C30H44N2.2C10H12O4.Pd/c1-3-5-7-9-11-19-25-29(31-27-21-15-13-16-22-27)30(26-20-12-10-8-6-4-2)32-28-23-17-14-18-24-28;2*1-3-6-4-7(11)9(12)8(5(6)2)10(13)14;/h13-18,21-24H,3-12,19-20,25-26H2,1-2H3;2*4,11-12H,3H2,1-2H3,(H,13,14);/q;;;+2/p-2/b31-29+,32-30+;;;
InChIKeyJRWMHXYDURFLHF-NFSZIFMVSA-L
MW929.50 g/mol
LogP12.10
Rot. Bonds21

About bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)

bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+) (PubChem CID 173149420) has the molecular formula C50H66N2O8Pd and a molecular weight of 929.50 g/mol. Its IUPAC name is bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+).

Molecular Properties

Compound Namebis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)
PubChem CID173149420
Molecular FormulaC50H66N2O8Pd
Molecular Weight929.50 g/mol
Exact Mass928.39
IUPAC Namebis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)
SMILESCCCCCCCCC(=N\c1ccccc1)/C(CCCCCCCC)=N/c1ccccc1.CCc1cc(O)c([O-])c(C(=O)O)c1C.CCc1cc(O)c([O-])c(C(=O)O)c1C.[Pd+2]
InChIInChI=1S/C30H44N2.2C10H12O4.Pd/c1-3-5-7-9-11-19-25-29(31-27-21-15-13-16-22-27)30(26-20-12-10-8-6-4-2)32-28-23-17-14-18-24-28;2*1-3-6-4-7(11)9(12)8(5(6)2)10(13)14;/h13-18,21-24H,3-12,19-20,25-26H2,1-2H3;2*4,11-12H,3H2,1-2H3,(H,13,14);/q;;;+2/p-2/b31-29+,32-30+;;;
InChIKeyJRWMHXYDURFLHF-NFSZIFMVSA-L
XLogP12.10
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.50
LogP ≤ 512.10
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);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
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
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
bis(3-butyl-2-carboxy-6-hydroxy-4-propylphenolate);5-N,6-N-diphenyldecane-5,6-diimine;nickel(2+)
CID 173149429
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
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
9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)
CID 173148974
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);nickel(2+)
CID 173149334

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)?
The IUPAC name of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+) (CID 173149420) is bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+).
What is the SMILES notation for bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)?
The canonical SMILES for bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+) is CCCCCCCCC(=N\c1ccccc1)/C(CCCCCCCC)=N/c1ccccc1.CCc1cc(O)c([O-])c(C(=O)O)c1C.CCc1cc(O)c([O-])c(C(=O)O)c1C.[Pd+2].
What is the InChIKey of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)?
The InChIKey is JRWMHXYDURFLHF-NFSZIFMVSA-L. The full InChI is InChI=1S/C30H44N2.2C10H12O4.Pd/c1-3-5-7-9-11-19-25-29(31-27-21-15-13-16-22-27)30(26-20-12-10-8-6-4-2)32-28-23-17-14-18-24-28;2*1-3-6-4-7(11)9(12)8(5(6)2)10(13)14;/h13-18,21-24H,3-12,19-20,25-26H2,1-2H3;2*4,11-12H,3H2,1-2H3,(H,13,14);/q;;;+2/p-2/b31-29+,32-30+;;;.
What are the key properties of bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+)?
bis(2-carboxy-4-ethyl-6-hydroxy-3-methylphenolate);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+) has a molecular weight of 929.50 g/mol, XLogP of 12.10, 21 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);9-N,10-N-diphenyloctadecane-9,10-diimine;palladium(2+) is sourced from PubChem (CID 173149420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).