1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium

C47H76N2Pd — CID 87910595

IUPAC1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(/C=N/c1ccc(C)c(C)c1)=N\c1ccc(C)c(C)c1.[Pd]
InChIInChI=1S/C47H76N2.Pd/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-47(49-46-37-35-42(3)44(5)39-46)40-48-45-36-34-41(2)43(4)38-45;/h32-40H,6-31H2,1-5H3;/b33-32?,48-40+,49-47+;
InChIKeyGBIDWCVUVUQEIA-JQBMKHSQSA-N
MW775.56 g/mol
LogP16.11
Rot. Bonds30

About 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium

1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium (PubChem CID 87910595) has the molecular formula C47H76N2Pd and a molecular weight of 775.56 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium
PubChem CID87910595
Molecular FormulaC47H76N2Pd
Molecular Weight775.56 g/mol
Exact Mass774.50
IUPAC Name1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(/C=N/c1ccc(C)c(C)c1)=N\c1ccc(C)c(C)c1.[Pd]
InChIInChI=1S/C47H76N2.Pd/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-47(49-46-37-35-42(3)44(5)39-46)40-48-45-36-34-41(2)43(4)38-45;/h32-40H,6-31H2,1-5H3;/b33-32?,48-40+,49-47+;
InChIKeyGBIDWCVUVUQEIA-JQBMKHSQSA-N
XLogP16.11
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.56
LogP ≤ 516.11
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(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
CID 87910791
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
CID 87911170
(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
CID 87912400
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
CID 87910762
5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel
CID 87875962
1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191286
1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341
N'-(3,4-dimethylphenyl)-N,N-dipentylmethanimidamide
CID 57182464

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium?
The IUPAC name of 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium (CID 87910595) is 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium.
What is the SMILES notation for 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium?
The canonical SMILES for 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium is CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(/C=N/c1ccc(C)c(C)c1)=N\c1ccc(C)c(C)c1.[Pd].
What is the InChIKey of 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium?
The InChIKey is GBIDWCVUVUQEIA-JQBMKHSQSA-N. The full InChI is InChI=1S/C47H76N2.Pd/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-47(49-46-37-35-42(3)44(5)39-46)40-48-45-36-34-41(2)43(4)38-45;/h32-40H,6-31H2,1-5H3;/b33-32?,48-40+,49-47+;.
What are the key properties of 1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium?
1-N,2-N-bis(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium has a molecular weight of 775.56 g/mol, XLogP of 16.11, 30 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(3,4-dimethylphenyl)hentriacont-3-ene-1,2-diimine;palladium is sourced from PubChem (CID 87910595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).