(E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium

C44H70N2Pd — CID 87912507

About (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium

(E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium (PubChem CID 87912507) has the molecular formula C44H70N2Pd and a molecular weight of 733.48 g/mol. Its IUPAC name is (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium.

Molecular Properties

• Compound Name: (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium
• PubChem CID: 87912507
• Molecular Formula: C44H70N2Pd
• Molecular Weight: 733.48 g/mol
• Exact Mass: 732.46
• IUPAC Name: (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium
• SMILES: CCCCCCCCCC/C=C/C(=N\c1cc(CCCC)cc(CCCC)c1)/C(CC)=N/c1cc(CCCC)cc(CCCC)c1.[Pd]
• InChI: InChI=1S/C44H70N2.Pd/c1-7-13-18-19-20-21-22-23-24-25-30-44(46-42-35-39(28-16-10-4)32-40(36-42)29-17-11-5)43(12-6)45-41-33-37(26-14-8-2)31-38(34-41)27-15-9-3;/h25,30-36H,7-24,26-29H2,1-6H3;/b30-25+,45-43+,46-44+
• InChIKey: QCJSTQKRBHZXGO-GLWOMAGHSA-N
• XLogP: 14.40
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.48
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium?

The IUPAC name of (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium (CID 87912507) is (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium.

What is the SMILES notation for (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium?

The canonical SMILES for (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium is CCCCCCCCCC/C=C/C(=N\c1cc(CCCC)cc(CCCC)c1)/C(CC)=N/c1cc(CCCC)cc(CCCC)c1.[Pd].

What is the InChIKey of (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium?

The InChIKey is QCJSTQKRBHZXGO-GLWOMAGHSA-N. The full InChI is InChI=1S/C44H70N2.Pd/c1-7-13-18-19-20-21-22-23-24-25-30-44(46-42-35-39(28-16-10-4)32-40(36-42)29-17-11-5)43(12-6)45-41-33-37(26-14-8-2)31-38(34-41)27-15-9-3;/h25,30-36H,7-24,26-29H2,1-6H3;/b30-25+,45-43+,46-44+;.

What are the key properties of (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium?

(E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium has a molecular weight of 733.48 g/mol, XLogP of 14.40, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium is sourced from PubChem (CID 87912507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).