6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium

C44H68N2Pd — CID 87876779

IUPAC6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccccc1.[Pd]
InChIInChI=1S/C44H68N2.Pd/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-44(46-42-37-36-39(3)40(4)38-42)43(34-8-6-2)45-41-32-29-28-30-33-41;/h28-30,32-33,36-38H,5-27,34H2,1-4H3;/b45-43+,46-44+;
InChIKeyNMWRTQCMDAYUAP-YIVWTCFJSA-N
MW731.46 g/mol
LogP14.55
Rot. Bonds26

About 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium

6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium (PubChem CID 87876779) has the molecular formula C44H68N2Pd and a molecular weight of 731.46 g/mol. Its IUPAC name is 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium.

Molecular Properties

Compound Name6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
PubChem CID87876779
Molecular FormulaC44H68N2Pd
Molecular Weight731.46 g/mol
Exact Mass730.44
IUPAC Name6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
SMILESCCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccccc1.[Pd]
InChIInChI=1S/C44H68N2.Pd/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-44(46-42-37-36-39(3)40(4)38-42)43(34-8-6-2)45-41-32-29-28-30-33-41;/h28-30,32-33,36-38H,5-27,34H2,1-4H3;/b45-43+,46-44+;
InChIKeyNMWRTQCMDAYUAP-YIVWTCFJSA-N
XLogP14.55
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.46
LogP ≤ 514.55
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'}

Analyze 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium with MolForge

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Related Compounds

5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
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
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
CID 87911198
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327
3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel
CID 87910922
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589
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 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium?
The IUPAC name of 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium (CID 87876779) is 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium.
What is the SMILES notation for 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium?
The canonical SMILES for 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium is CCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccccc1.[Pd].
What is the InChIKey of 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium?
The InChIKey is NMWRTQCMDAYUAP-YIVWTCFJSA-N. The full InChI is InChI=1S/C44H68N2.Pd/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-35-44(46-42-37-36-39(3)40(4)38-42)43(34-8-6-2)45-41-32-29-28-30-33-41;/h28-30,32-33,36-38H,5-27,34H2,1-4H3;/b45-43+,46-44+;.
What are the key properties of 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium?
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium has a molecular weight of 731.46 g/mol, XLogP of 14.55, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium is sourced from PubChem (CID 87876779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).