5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium

C47H78N2Pd — CID 87911336

IUPAC5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Pd]
InChIInChI=1S/C47H78N2.Pd/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-47(49-45-37-35-41(4)43(6)39-45)46(32-10-8-2)48-44-36-34-40(3)42(5)38-44;/h34-39H,7-33H2,1-6H3;/b48-46+,49-47+;
InChIKeyIWCXBXFGDLABCO-KGFLNXJKSA-N
MW777.58 g/mol
LogP16.34
Rot. Bonds30

About 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium

5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium (PubChem CID 87911336) has the molecular formula C47H78N2Pd and a molecular weight of 777.58 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
PubChem CID87911336
Molecular FormulaC47H78N2Pd
Molecular Weight777.58 g/mol
Exact Mass776.52
IUPAC Name5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Pd]
InChIInChI=1S/C47H78N2.Pd/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-47(49-45-37-35-41(4)43(6)39-45)46(32-10-8-2)48-44-36-34-40(3)42(5)38-44;/h34-39H,7-33H2,1-6H3;/b48-46+,49-47+;
InChIKeyIWCXBXFGDLABCO-KGFLNXJKSA-N
XLogP16.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.58
LogP ≤ 516.34
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

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
3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel
CID 87910922
5-N-(3,4-dimethylphenyl)-6-N-(3,5-dimethylphenyl)decane-5,6-diimine;nickel
CID 87874872
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium?
The IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium (CID 87911336) is 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium.
What is the SMILES notation for 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium?
The canonical SMILES for 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium is CCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Pd].
What is the InChIKey of 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium?
The InChIKey is IWCXBXFGDLABCO-KGFLNXJKSA-N. The full InChI is InChI=1S/C47H78N2.Pd/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-47(49-45-37-35-41(4)43(6)39-45)46(32-10-8-2)48-44-36-34-40(3)42(5)38-44;/h34-39H,7-33H2,1-6H3;/b48-46+,49-47+;.
What are the key properties of 5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium?
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium has a molecular weight of 777.58 g/mol, XLogP of 16.34, 30 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(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium is sourced from PubChem (CID 87911336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).