5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)

C104H170N2O8Pd — CID 173149266

IUPAC5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCCCC.Cc1ccc(O)c([O-])c1C(=O)O.Cc1ccc(O)c([O-])c1C(=O)O.[Pd+2]
InChIInChI=1S/C88H156N2.2C8H8O4.Pd/c1-5-9-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-65-68-75-83-77-71-73-80-85(83)89-87(79-12-8-4)88(82-70-67-64-61-24-21-18-15-11-7-3)90-86-81-74-72-78-84(86)76-69-66-63-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-10-6-2;2*1-4-2-3-5(9)7(10)6(4)8(11)12;/h62-63,65-66,71-74,77-78,80-81H,5-61,64,67-70,75-76,79,82H2,1-4H3;2*2-3,9-10H,1H3,(H,11,12);/q;;;+2/p-2/b65-62?,66-63?,89-87+,90-88+;;;
InChIKeyLWWLPRFJCUKPMA-AFPLCTCXSA-L
MW1682.93 g/mol
LogP32.72
Rot. Bonds73

About 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)

5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+) (PubChem CID 173149266) has the molecular formula C104H170N2O8Pd and a molecular weight of 1682.93 g/mol. Its IUPAC name is 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+).

Molecular Properties

Compound Name5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)
PubChem CID173149266
Molecular FormulaC104H170N2O8Pd
Molecular Weight1682.93 g/mol
Exact Mass1681.20
IUPAC Name5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCCCC.Cc1ccc(O)c([O-])c1C(=O)O.Cc1ccc(O)c([O-])c1C(=O)O.[Pd+2]
InChIInChI=1S/C88H156N2.2C8H8O4.Pd/c1-5-9-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-65-68-75-83-77-71-73-80-85(83)89-87(79-12-8-4)88(82-70-67-64-61-24-21-18-15-11-7-3)90-86-81-74-72-78-84(86)76-69-66-63-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-10-6-2;2*1-4-2-3-5(9)7(10)6(4)8(11)12;/h62-63,65-66,71-74,77-78,80-81H,5-61,64,67-70,75-76,79,82H2,1-4H3;2*2-3,9-10H,1H3,(H,11,12);/q;;;+2/p-2/b65-62?,66-63?,89-87+,90-88+;;;
InChIKeyLWWLPRFJCUKPMA-AFPLCTCXSA-L
XLogP32.72
TPSA185.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds73
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001682.93
LogP ≤ 532.72
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
CID 87875543
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
bis(2-carboxy-6-hydroxy-3-methylphenolate);5-N,6-N-diphenyltetradecane-5,6-diimine;nickel(2+)
CID 173149022
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
bis(2-carboxy-3-ethyl-6-hydroxyphenolate);5-N,6-N-diphenyldodecane-5,6-diimine;nickel(2+)
CID 173149185
6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
CID 87911467
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-4-ethyl-6-hydroxy-3-methylphenolate);5-N,6-N-diphenylundecane-5,6-diimine;nickel(2+)
CID 173148845

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)?
The IUPAC name of 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+) (CID 173149266) is 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+).
What is the SMILES notation for 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)?
The canonical SMILES for 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+) is CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCCCC.Cc1ccc(O)c([O-])c1C(=O)O.Cc1ccc(O)c([O-])c1C(=O)O.[Pd+2].
What is the InChIKey of 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)?
The InChIKey is LWWLPRFJCUKPMA-AFPLCTCXSA-L. The full InChI is InChI=1S/C88H156N2.2C8H8O4.Pd/c1-5-9-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-62-65-68-75-83-77-71-73-80-85(83)89-87(79-12-8-4)88(82-70-67-64-61-24-21-18-15-11-7-3)90-86-81-74-72-78-84(86)76-69-66-63-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-10-6-2;2*1-4-2-3-5(9)7(10)6(4)8(11)12;/h62-63,65-66,71-74,77-78,80-81H,5-61,64,67-70,75-76,79,82H2,1-4H3;2*2-3,9-10H,1H3,(H,11,12);/q;;;+2/p-2/b65-62?,66-63?,89-87+,90-88+;;;.
What are the key properties of 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)?
5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+) has a molecular weight of 1682.93 g/mol, XLogP of 32.72, 73 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+) is sourced from PubChem (CID 173149266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).