1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium

C58H96N2Pd — CID 173191286

IUPAC1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCC=Cc1cccc(/N=C/C(CCCC)=N/c2cccc(C=CCCCCCCCCCCCCCCCCCC)c2)c1.[Pd]
InChIInChI=1S/C58H96N2.Pd/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-54-46-42-49-56(51-54)59-53-58(48-9-6-3)60-57-50-43-47-55(52-57)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h40-47,49-53H,4-39,48H2,1-3H3;/b44-40?,45-41?,59-53+,60-58+;
InChIKeyDQNGWEBAFJCAHS-BXIQJKRASA-N
MW927.84 g/mol
LogP20.68
Rot. Bonds42

About 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium

1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium (PubChem CID 173191286) has the molecular formula C58H96N2Pd and a molecular weight of 927.84 g/mol. Its IUPAC name is 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium.

Molecular Properties

Compound Name1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
PubChem CID173191286
Molecular FormulaC58H96N2Pd
Molecular Weight927.84 g/mol
Exact Mass926.66
IUPAC Name1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCC=Cc1cccc(/N=C/C(CCCC)=N/c2cccc(C=CCCCCCCCCCCCCCCCCCC)c2)c1.[Pd]
InChIInChI=1S/C58H96N2.Pd/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-54-46-42-49-56(51-54)59-53-58(48-9-6-3)60-57-50-43-47-55(52-57)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h40-47,49-53H,4-39,48H2,1-3H3;/b44-40?,45-41?,59-53+,60-58+;
InChIKeyDQNGWEBAFJCAHS-BXIQJKRASA-N
XLogP20.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.84
LogP ≤ 520.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341
1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
CID 157432785
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191313
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
CID 87910610
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N-[4-[(E)-but-1-enyl]phenyl]-2-N-phenylhexane-1,2-diimine;nickel
CID 87911957
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
(E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel
CID 87876108
[3-[(E)-oct-1-enyl]phenyl]methanol
CID 11298937
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium?
The IUPAC name of 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium (CID 173191286) is 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium.
What is the SMILES notation for 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium?
The canonical SMILES for 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium is CCCCCCCCCCCCCCCCCCC=Cc1cccc(/N=C/C(CCCC)=N/c2cccc(C=CCCCCCCCCCCCCCCCCCC)c2)c1.[Pd].
What is the InChIKey of 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium?
The InChIKey is DQNGWEBAFJCAHS-BXIQJKRASA-N. The full InChI is InChI=1S/C58H96N2.Pd/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-54-46-42-49-56(51-54)59-53-58(48-9-6-3)60-57-50-43-47-55(52-57)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h40-47,49-53H,4-39,48H2,1-3H3;/b44-40?,45-41?,59-53+,60-58+;.
What are the key properties of 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium?
1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium has a molecular weight of 927.84 g/mol, XLogP of 20.68, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium is sourced from PubChem (CID 173191286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).