1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium

C66H108N2Pd — CID 87912203

IUPAC1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCC.[Pd]
InChIInChI=1S/C66H108N2.Pd/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-62-56-50-52-59-65(62)67-61-64(58-9-6-3)68-66-60-53-51-57-63(66)55-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h50-53,56-57,59-61H,4-41,46-49,54-55,58H2,1-3H3;/b67-61+,68-64+;
InChIKeyXDFNULKEUNLVDB-PRZYUBGSSA-N
MW1036.02 g/mol
LogP22.08
Rot. Bonds46

About 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium

1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium (PubChem CID 87912203) has the molecular formula C66H108N2Pd and a molecular weight of 1036.02 g/mol. Its IUPAC name is 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium.

Molecular Properties

Compound Name1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
PubChem CID87912203
Molecular FormulaC66H108N2Pd
Molecular Weight1036.02 g/mol
Exact Mass1034.75
IUPAC Name1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCC.[Pd]
InChIInChI=1S/C66H108N2.Pd/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-62-56-50-52-59-65(62)67-61-64(58-9-6-3)68-66-60-53-51-57-63(66)55-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h50-53,56-57,59-61H,4-41,46-49,54-55,58H2,1-3H3;/b67-61+,68-64+;
InChIKeyXDFNULKEUNLVDB-PRZYUBGSSA-N
XLogP22.08
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.02
LogP ≤ 522.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
CID 173191350
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium?
The IUPAC name of 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium (CID 87912203) is 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium.
What is the SMILES notation for 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium?
The canonical SMILES for 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium is CCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1/N=C/C(CCCC)=N/c1ccccc1CCCC#CCCCCCCCCCCCCCCCCCCC.[Pd].
What is the InChIKey of 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium?
The InChIKey is XDFNULKEUNLVDB-PRZYUBGSSA-N. The full InChI is InChI=1S/C66H108N2.Pd/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54-62-56-50-52-59-65(62)67-61-64(58-9-6-3)68-66-60-53-51-57-63(66)55-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h50-53,56-57,59-61H,4-41,46-49,54-55,58H2,1-3H3;/b67-61+,68-64+;.
What are the key properties of 1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium?
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium has a molecular weight of 1036.02 g/mol, XLogP of 22.08, 46 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(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium is sourced from PubChem (CID 87912203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).