5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium

C39H58N2Pd — CID 87911198

IUPAC5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
SMILESCCCCCCCCCCCC#CC(=N\c1cc(CC)cc(CC)c1)/C(CCCC)=N/c1cc(CC)cc(CC)c1.[Pd]
InChIInChI=1S/C39H58N2.Pd/c1-7-13-15-16-17-18-19-20-21-22-23-25-39(41-37-30-34(11-5)27-35(12-6)31-37)38(24-14-8-2)40-36-28-32(9-3)26-33(10-4)29-36;/h26-31H,7-22,24H2,1-6H3;/b40-38+,41-39+;
InChIKeyABXJLXQOBSIDNL-VXEFGMLISA-N
MW661.33 g/mol
LogP11.89
Rot. Bonds19

About 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium

5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium (PubChem CID 87911198) has the molecular formula C39H58N2Pd and a molecular weight of 661.33 g/mol. Its IUPAC name is 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium.

Molecular Properties

Compound Name5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
PubChem CID87911198
Molecular FormulaC39H58N2Pd
Molecular Weight661.33 g/mol
Exact Mass660.36
IUPAC Name5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
SMILESCCCCCCCCCCCC#CC(=N\c1cc(CC)cc(CC)c1)/C(CCCC)=N/c1cc(CC)cc(CC)c1.[Pd]
InChIInChI=1S/C39H58N2.Pd/c1-7-13-15-16-17-18-19-20-21-22-23-25-39(41-37-30-34(11-5)27-35(12-6)31-37)38(24-14-8-2)40-36-28-32(9-3)26-33(10-4)29-36;/h26-31H,7-22,24H2,1-6H3;/b40-38+,41-39+;
InChIKeyABXJLXQOBSIDNL-VXEFGMLISA-N
XLogP11.89
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.33
LogP ≤ 511.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
CID 87911956
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
CID 87874647
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779
5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel
CID 87912142
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine
CID 91359158

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium?
The IUPAC name of 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium (CID 87911198) is 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium.
What is the SMILES notation for 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium?
The canonical SMILES for 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium is CCCCCCCCCCCC#CC(=N\c1cc(CC)cc(CC)c1)/C(CCCC)=N/c1cc(CC)cc(CC)c1.[Pd].
What is the InChIKey of 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium?
The InChIKey is ABXJLXQOBSIDNL-VXEFGMLISA-N. The full InChI is InChI=1S/C39H58N2.Pd/c1-7-13-15-16-17-18-19-20-21-22-23-25-39(41-37-30-34(11-5)27-35(12-6)31-37)38(24-14-8-2)40-36-28-32(9-3)26-33(10-4)29-36;/h26-31H,7-22,24H2,1-6H3;/b40-38+,41-39+;.
What are the key properties of 5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium?
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium has a molecular weight of 661.33 g/mol, XLogP of 11.89, 19 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-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium is sourced from PubChem (CID 87911198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).