5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)

C64H90N2O8Pd — CID 173149104

About 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)

5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+) (PubChem CID 173149104) has the molecular formula C64H90N2O8Pd and a molecular weight of 1121.85 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+).

Molecular Properties

• Compound Name: 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)
• PubChem CID: 173149104
• Molecular Formula: C64H90N2O8Pd
• Molecular Weight: 1121.85 g/mol
• Exact Mass: 1120.57
• IUPAC Name: 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)
• SMILES: CCCCC#CC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCC)=N/c1ccc(CCCCC)c(CCCCC)c1.CCCc1ccc(O)c([O-])c1C(=O)O.CCCc1ccc(O)c([O-])c1C(=O)O.[Pd+2]
• InChI: InChI=1S/C44H68N2.2C10H12O4.Pd/c1-7-13-19-24-30-44(46-42-34-32-38(26-21-15-9-3)40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-31-37(25-20-14-8-2)39(35-41)27-22-16-10-4;2*1-2-3-6-4-5-7(11)9(12)8(6)10(13)14;/h31-36H,7-23,25-29H2,1-6H3;2*4-5,11-12H,2-3H2,1H3,(H,13,14);/q;;;+2/p-2/b45-43+,46-44+
• InChIKey: LMFCWHFLWWNIKZ-PRJGFXSFSA-L
• XLogP: 16.08
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.85
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)?

The IUPAC name of 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+) (CID 173149104) is 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+).

What is the SMILES notation for 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)?

The canonical SMILES for 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+) is CCCCC#CC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(CCCC)=N/c1ccc(CCCCC)c(CCCCC)c1.CCCc1ccc(O)c([O-])c1C(=O)O.CCCc1ccc(O)c([O-])c1C(=O)O.[Pd+2].

What is the InChIKey of 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)?

The InChIKey is LMFCWHFLWWNIKZ-PRJGFXSFSA-L. The full InChI is InChI=1S/C44H68N2.2C10H12O4.Pd/c1-7-13-19-24-30-44(46-42-34-32-38(26-21-15-9-3)40(36-42)28-23-17-11-5)43(29-18-12-6)45-41-33-31-37(25-20-14-8-2)39(35-41)27-22-16-10-4;2*1-2-3-6-4-5-7(11)9(12)8(6)10(13)14;/h31-36H,7-23,25-29H2,1-6H3;2*4-5,11-12H,2-3H2,1H3,(H,13,14);/q;;;+2/p-2/b45-43+,46-44+;;;.

What are the key properties of 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)?

5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+) has a molecular weight of 1121.85 g/mol, XLogP of 16.08, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+) is sourced from PubChem (CID 173149104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).