[3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)

C110H200N2Pd — CID 87817312

About [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)

[3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane) (PubChem CID 87817312) has the molecular formula C110H200N2Pd and a molecular weight of 1657.24 g/mol. Its IUPAC name is [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane).

Molecular Properties

• Compound Name: [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)
• PubChem CID: 87817312
• Molecular Formula: C110H200N2Pd
• Molecular Weight: 1657.24 g/mol
• Exact Mass: 1655.47
• IUPAC Name: [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCCC)c(CCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCC)c(CCCCCC)c2)=C1CCCCCCCCCC.[CH2-]CCCCCCCCCC.[CH2-]CCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C88H154N2.2C11H23.Pd/c1-9-17-25-31-33-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-54-56-64-72-86-85(71-63-55-53-34-32-26-18-10-2)87(81-73-77(65-59-27-19-11-3)83(69-57-23-15-7)78(74-81)66-60-28-20-12-4)90(89)88(86)82-75-79(67-61-29-21-13-5)84(70-58-24-16-8)80(76-82)68-62-30-22-14-6;2*1-3-5-7-9-11-10-8-6-4-2;/h64,72-76H,9-63,65-71H2,1-8H3;2*1,3-11H2,2H3;/q;2*-1;+2
• InChIKey: GPQJXBCZFGEUGW-UHFFFAOYSA-N
• XLogP: 39.37
• TPSA: 25.31 Ų
• Rotatable Bonds: 81
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1657.24
LogP ≤ 5	39.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)?

The IUPAC name of [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane) (CID 87817312) is [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane).

What is the SMILES notation for [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)?

The canonical SMILES for [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane) is CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1=C(c2cc(CCCCCC)c(CCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCC)c(CCCCCC)c2)=C1CCCCCCCCCC.[CH2-]CCCCCCCCCC.[CH2-]CCCCCCCCCC.[Pd+2].

What is the InChIKey of [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)?

The InChIKey is GPQJXBCZFGEUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H154N2.2C11H23.Pd/c1-9-17-25-31-33-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-54-56-64-72-86-85(71-63-55-53-34-32-26-18-10-2)87(81-73-77(65-59-27-19-11-3)83(69-57-23-15-7)78(74-81)66-60-28-20-12-4)90(89)88(86)82-75-79(67-61-29-21-13-5)84(70-58-24-16-8)80(76-82)68-62-30-22-14-6;2*1-3-5-7-9-11-10-8-6-4-2;/h64,72-76H,9-63,65-71H2,1-8H3;2*1,3-11H2,2H3;/q;2*-1;+2.

What are the key properties of [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane)?

[3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane) has a molecular weight of 1657.24 g/mol, XLogP of 39.37, 81 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-decyl-2,5-bis(3,5-dihexyl-4-pentylphenyl)-4-octacos-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(undecane) is sourced from PubChem (CID 87817312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).