[3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol

C95H152N2O2Pd — CID 87822641

About [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol

[3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol (PubChem CID 87822641) has the molecular formula C95H152N2O2Pd and a molecular weight of 1460.69 g/mol. Its IUPAC name is [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol.

Molecular Properties

• Compound Name: [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol
• PubChem CID: 87822641
• Molecular Formula: C95H152N2O2Pd
• Molecular Weight: 1460.69 g/mol
• Exact Mass: 1459.09
• IUPAC Name: [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol
• SMILES: CCCCCCCCCC=CC1=C(c2ccccc2CCC(CC=CCCCCCCCCCCCCCCCC)CCCC)[N+](=[N-])C(c2ccccc2CCC(CC=CCCCCCCCCCCCCCCCC)CCCC)=C1CCCC.Oc1ccccc1.Oc1ccccc1.[Pd]
• InChI: InChI=1S/C83H140N2.2C6H6O.Pd/c1-7-13-19-22-25-28-30-32-34-36-38-40-42-45-47-50-53-62-74(60-16-10-4)70-72-76-64-56-58-67-78(76)82-80(66-18-12-6)81(69-55-52-49-44-27-24-21-15-9-3)83(85(82)84)79-68-59-57-65-77(79)73-71-75(61-17-11-5)63-54-51-48-46-43-41-39-37-35-33-31-29-26-23-20-14-8-2;2*7-6-4-2-1-3-5-6;/h50-51,53-59,64-65,67-69,74-75H,7-49,52,60-63,66,70-73H2,1-6H3;2*1-5,7H
• InChIKey: ZAXNTARMYBIDHE-UHFFFAOYSA-N
• XLogP: 31.64
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 60
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1460.69
LogP ≤ 5	31.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol?

The IUPAC name of [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol (CID 87822641) is [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol.

What is the SMILES notation for [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol?

The canonical SMILES for [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol is CCCCCCCCCC=CC1=C(c2ccccc2CCC(CC=CCCCCCCCCCCCCCCCC)CCCC)[N+](=[N-])C(c2ccccc2CCC(CC=CCCCCCCCCCCCCCCCC)CCCC)=C1CCCC.Oc1ccccc1.Oc1ccccc1.[Pd].

What is the InChIKey of [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol?

The InChIKey is ZAXNTARMYBIDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H140N2.2C6H6O.Pd/c1-7-13-19-22-25-28-30-32-34-36-38-40-42-45-47-50-53-62-74(60-16-10-4)70-72-76-64-56-58-67-78(76)82-80(66-18-12-6)81(69-55-52-49-44-27-24-21-15-9-3)83(85(82)84)79-68-59-57-65-77(79)73-71-75(61-17-11-5)63-54-51-48-46-43-41-39-37-35-33-31-29-26-23-20-14-8-2;2*7-6-4-2-1-3-5-6;/h50-51,53-59,64-65,67-69,74-75H,7-49,52,60-63,66,70-73H2,1-6H3;2*1-5,7H;.

What are the key properties of [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol?

[3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol has a molecular weight of 1460.69 g/mol, XLogP of 31.64, 60 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol is sourced from PubChem (CID 87822641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).