[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

C53H80N2Pd — CID 87818544

IUPAC[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
SMILESCCCC#CCCc1ccccc1C1=C(CCCC)C(C#CCCCCCCCCCCCCCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].[CH2-]C.[CH2-]C.[Pd+2]
InChIInChI=1S/C49H70N2.2C2H5.Pd/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-27-29-40-46-47(38-12-8-4)49(45-39-31-30-36-43(45)35-28-26-14-10-6-2)51(50)48(46)44-37-32-34-42(41-44)33-11-7-3;2*1-2;/h30-32,34,36-37,39,41H,5-13,15-25,27-28,33,35,38H2,1-4H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyTXEKBGVKBQBUGX-UHFFFAOYSA-N
MW851.66 g/mol
LogP16.68
Rot. Bonds25

About [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (PubChem CID 87818544) has the molecular formula C53H80N2Pd and a molecular weight of 851.66 g/mol. Its IUPAC name is [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).

Molecular Properties

Compound Name[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
PubChem CID87818544
Molecular FormulaC53H80N2Pd
Molecular Weight851.66 g/mol
Exact Mass850.54
IUPAC Name[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
SMILESCCCC#CCCc1ccccc1C1=C(CCCC)C(C#CCCCCCCCCCCCCCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].[CH2-]C.[CH2-]C.[Pd+2]
InChIInChI=1S/C49H70N2.2C2H5.Pd/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-27-29-40-46-47(38-12-8-4)49(45-39-31-30-36-43(45)35-28-26-14-10-6-2)51(50)48(46)44-37-32-34-42(41-44)33-11-7-3;2*1-2;/h30-32,34,36-37,39,41H,5-13,15-25,27-28,33,35,38H2,1-4H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyTXEKBGVKBQBUGX-UHFFFAOYSA-N
XLogP16.68
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.66
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) with MolForge

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Related Compounds

[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
CID 173204464
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
CID 87818241
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819463
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
CID 87819322
[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822027

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
The IUPAC name of [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (CID 87818544) is [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).
What is the SMILES notation for [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
The canonical SMILES for [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is CCCC#CCCc1ccccc1C1=C(CCCC)C(C#CCCCCCCCCCCCCCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].[CH2-]C.[CH2-]C.[Pd+2].
What is the InChIKey of [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
The InChIKey is TXEKBGVKBQBUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2.2C2H5.Pd/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-27-29-40-46-47(38-12-8-4)49(45-39-31-30-36-43(45)35-28-26-14-10-6-2)51(50)48(46)44-37-32-34-42(41-44)33-11-7-3;2*1-2;/h30-32,34,36-37,39,41H,5-13,15-25,27-28,33,35,38H2,1-4H3;2*1H2,2H3;/q;2*-1;+2.
What are the key properties of [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) has a molecular weight of 851.66 g/mol, XLogP of 16.68, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is sourced from PubChem (CID 87818544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).