5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium

C87H154N2Pd — CID 87910993

About 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium

5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium (PubChem CID 87910993) has the molecular formula C87H154N2Pd and a molecular weight of 1334.62 g/mol. Its IUPAC name is 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium.

Molecular Properties

• Compound Name: 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
• PubChem CID: 87910993
• Molecular Formula: C87H154N2Pd
• Molecular Weight: 1334.62 g/mol
• Exact Mass: 1333.11
• IUPAC Name: 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCC.[Pd]
• InChI: InChI=1S/C87H154N2.Pd/c1-5-9-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-48-50-53-55-58-61-64-67-74-82-76-70-72-79-84(82)88-86(78-12-8-4)87(81-69-66-63-60-57-52-27-24-21-18-15-11-7-3)89-85-80-73-71-77-83(85)75-68-65-62-59-56-54-51-49-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-10-6-2;/h61-62,64-65,70-73,76-77,79-80H,5-60,63,66-69,74-75,78,81H2,1-4H3;/b64-61?,65-62?,88-86+,89-87+
• InChIKey: CBPVVWUHXXBTIV-AZEOYYPBSA-N
• XLogP: 31.38
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 70
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1334.62
LogP ≤ 5	31.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium?

The IUPAC name of 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium (CID 87910993) is 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium.

What is the SMILES notation for 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium?

The canonical SMILES for 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium is CCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCCCCCCCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCCCCCCCCCCCCCCC.[Pd].

What is the InChIKey of 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium?

The InChIKey is CBPVVWUHXXBTIV-AZEOYYPBSA-N. The full InChI is InChI=1S/C87H154N2.Pd/c1-5-9-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-48-50-53-55-58-61-64-67-74-82-76-70-72-79-84(82)88-86(78-12-8-4)87(81-69-66-63-60-57-52-27-24-21-18-15-11-7-3)89-85-80-73-71-77-83(85)75-68-65-62-59-56-54-51-49-47-45-43-41-39-37-35-33-31-29-26-23-20-17-14-10-6-2;/h61-62,64-65,70-73,76-77,79-80H,5-60,63,66-69,74-75,78,81H2,1-4H3;/b64-61?,65-62?,88-86+,89-87+;.

What are the key properties of 5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium?

5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium has a molecular weight of 1334.62 g/mol, XLogP of 31.38, 70 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(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium is sourced from PubChem (CID 87910993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).