5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium

C40H64N2Pd — CID 87912205

IUPAC5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
SMILESCCCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Pd]
InChIInChI=1S/C40H64N2.Pd/c1-7-13-19-20-26-40(42-38-31-35(23-16-10-4)28-36(32-38)24-17-11-5)39(25-18-12-6)41-37-29-33(21-14-8-2)27-34(30-37)22-15-9-3;/h27-32H,7-26H2,1-6H3;/b41-39+,42-40+;
InChIKeyUAZKZPXOWHLVAV-QGANLEANSA-N
MW679.39 g/mol
LogP13.06
Rot. Bonds23

About 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium

5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium (PubChem CID 87912205) has the molecular formula C40H64N2Pd and a molecular weight of 679.39 g/mol. Its IUPAC name is 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium.

Molecular Properties

Compound Name5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
PubChem CID87912205
Molecular FormulaC40H64N2Pd
Molecular Weight679.39 g/mol
Exact Mass678.41
IUPAC Name5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
SMILESCCCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Pd]
InChIInChI=1S/C40H64N2.Pd/c1-7-13-19-20-26-40(42-38-31-35(23-16-10-4)28-36(32-38)24-17-11-5)39(25-18-12-6)41-37-29-33(21-14-8-2)27-34(30-37)22-15-9-3;/h27-32H,7-26H2,1-6H3;/b41-39+,42-40+;
InChIKeyUAZKZPXOWHLVAV-QGANLEANSA-N
XLogP13.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.39
LogP ≤ 513.06
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'}

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Related Compounds

9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;palladium
CID 87876553
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium?
The IUPAC name of 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium (CID 87912205) is 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium.
What is the SMILES notation for 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium?
The canonical SMILES for 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium is CCCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Pd].
What is the InChIKey of 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium?
The InChIKey is UAZKZPXOWHLVAV-QGANLEANSA-N. The full InChI is InChI=1S/C40H64N2.Pd/c1-7-13-19-20-26-40(42-38-31-35(23-16-10-4)28-36(32-38)24-17-11-5)39(25-18-12-6)41-37-29-33(21-14-8-2)27-34(30-37)22-15-9-3;/h27-32H,7-26H2,1-6H3;/b41-39+,42-40+;.
What are the key properties of 5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium?
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium has a molecular weight of 679.39 g/mol, XLogP of 13.06, 23 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(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium is sourced from PubChem (CID 87912205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).