6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium

C42H68N2Pd — CID 87901192

IUPAC6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCCC)=N/c2cc(C)cc(C)c2)c1.[Pd]
InChIInChI=1S/C42H68N2.Pd/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-25-27-38-28-26-29-39(35-38)43-41(30-11-8-3)42(31-24-10-7-2)44-40-33-36(4)32-37(5)34-40;/h26,28-29,32-35H,6-25,27,30-31H2,1-5H3;/b43-41+,44-42+;
InChIKeyPMKQIQUJRBVHHQ-XMKKKKGUSA-N
MW707.44 g/mol
LogP14.33
Rot. Bonds26

About 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium

6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium (PubChem CID 87901192) has the molecular formula C42H68N2Pd and a molecular weight of 707.44 g/mol. Its IUPAC name is 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium.

Molecular Properties

Compound Name6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
PubChem CID87901192
Molecular FormulaC42H68N2Pd
Molecular Weight707.44 g/mol
Exact Mass706.44
IUPAC Name6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCCC)=N/c2cc(C)cc(C)c2)c1.[Pd]
InChIInChI=1S/C42H68N2.Pd/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-25-27-38-28-26-29-39(35-38)43-41(30-11-8-3)42(31-24-10-7-2)44-40-33-36(4)32-37(5)34-40;/h26,28-29,32-35H,6-25,27,30-31H2,1-5H3;/b43-41+,44-42+;
InChIKeyPMKQIQUJRBVHHQ-XMKKKKGUSA-N
XLogP14.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.44
LogP ≤ 514.33
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-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
CID 87910718
6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine
CID 87911673
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
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
2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine
CID 21033913

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium?
The IUPAC name of 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium (CID 87901192) is 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium.
What is the SMILES notation for 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium?
The canonical SMILES for 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium is CCCCCCCCCCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCCC)=N/c2cc(C)cc(C)c2)c1.[Pd].
What is the InChIKey of 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium?
The InChIKey is PMKQIQUJRBVHHQ-XMKKKKGUSA-N. The full InChI is InChI=1S/C42H68N2.Pd/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-25-27-38-28-26-29-39(35-38)43-41(30-11-8-3)42(31-24-10-7-2)44-40-33-36(4)32-37(5)34-40;/h26,28-29,32-35H,6-25,27,30-31H2,1-5H3;/b43-41+,44-42+;.
What are the key properties of 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium?
6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium has a molecular weight of 707.44 g/mol, XLogP of 14.33, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium is sourced from PubChem (CID 87901192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).