5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)

C88H156N2Pd+2 — CID 87875543

IUPAC5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C88H156N2.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;/h62-63,65-66,71-74,77-78,80-81H,5-61,64,67-70,75-76,79,82H2,1-4H3;/q;+2/b65-62+,66-63+,89-87+,90-88+;
InChIKeyDSKJUDDOAZCXEA-VDMBHQOCSA-N
MW1348.65 g/mol
LogP31.77
Rot. Bonds71

About 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)

5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+) (PubChem CID 87875543) has the molecular formula C88H156N2Pd+2 and a molecular weight of 1348.65 g/mol. Its IUPAC name is 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+).

Molecular Properties

Compound Name5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
PubChem CID87875543
Molecular FormulaC88H156N2Pd+2
Molecular Weight1348.65 g/mol
Exact Mass1347.13
IUPAC Name5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C88H156N2.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;/h62-63,65-66,71-74,77-78,80-81H,5-61,64,67-70,75-76,79,82H2,1-4H3;/q;+2/b65-62+,66-63+,89-87+,90-88+;
InChIKeyDSKJUDDOAZCXEA-VDMBHQOCSA-N
XLogP31.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds71
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001348.65
LogP ≤ 531.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+) with MolForge

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Related Compounds

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
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
6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
CID 87911467
(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine
CID 87912196
9-N,10-N-bis(2-octacos-4-enylphenyl)tetratriacont-11-ene-9,10-diimine
CID 87912198
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150
5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
CID 87876762
5-N,6-N-bis(2-nonacos-3-enylphenyl)octadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methylphenolate);palladium(2+)
CID 173149266
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)?
The IUPAC name of 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+) (CID 87875543) is 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+).
What is the SMILES notation for 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)?
The canonical SMILES for 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+) is CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCC)=N/c1ccccc1CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2].
What is the InChIKey of 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)?
The InChIKey is DSKJUDDOAZCXEA-VDMBHQOCSA-N. The full InChI is InChI=1S/C88H156N2.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;/h62-63,65-66,71-74,77-78,80-81H,5-61,64,67-70,75-76,79,82H2,1-4H3;/q;+2/b65-62+,66-63+,89-87+,90-88+;.
What are the key properties of 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)?
5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+) has a molecular weight of 1348.65 g/mol, XLogP of 31.77, 71 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+) is sourced from PubChem (CID 87875543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).