[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)

C60H100N2O2Pd — CID 87822923

IUPAC[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
SMILESCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCC.CCCO.CCCO.[Pd]
InChIInChI=1S/C54H84N2.2C3H8O.Pd/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-44-52-51(43-33-10-6-2)53(49-41-35-39-47(45-49)37-11-7-3)56(55)54(52)50-42-36-40-48(46-50)38-12-8-4;2*1-2-3-4;/h35-36,39-42,45-46H,5-33,37-38,43H2,1-4H3;2*4H,2-3H2,1H3;
InChIKeyXPACHMLUEWXPJX-UHFFFAOYSA-N
MW987.89 g/mol
LogP18.50
Rot. Bonds35

About [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)

[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol) (PubChem CID 87822923) has the molecular formula C60H100N2O2Pd and a molecular weight of 987.89 g/mol. Its IUPAC name is [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol).

Molecular Properties

Compound Name[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
PubChem CID87822923
Molecular FormulaC60H100N2O2Pd
Molecular Weight987.89 g/mol
Exact Mass986.68
IUPAC Name[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
SMILESCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCC.CCCO.CCCO.[Pd]
InChIInChI=1S/C54H84N2.2C3H8O.Pd/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-44-52-51(43-33-10-6-2)53(49-41-35-39-47(45-49)37-11-7-3)56(55)54(52)50-42-36-40-48(46-50)38-12-8-4;2*1-2-3-4;/h35-36,39-42,45-46H,5-33,37-38,43H2,1-4H3;2*4H,2-3H2,1H3;
InChIKeyXPACHMLUEWXPJX-UHFFFAOYSA-N
XLogP18.50
TPSA65.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.89
LogP ≤ 518.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[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-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87821185
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)?
The IUPAC name of [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol) (CID 87822923) is [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol).
What is the SMILES notation for [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)?
The canonical SMILES for [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol) is CCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCC.CCCO.CCCO.[Pd].
What is the InChIKey of [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)?
The InChIKey is XPACHMLUEWXPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N2.2C3H8O.Pd/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-44-52-51(43-33-10-6-2)53(49-41-35-39-47(45-49)37-11-7-3)56(55)54(52)50-42-36-40-48(46-50)38-12-8-4;2*1-2-3-4;/h35-36,39-42,45-46H,5-33,37-38,43H2,1-4H3;2*4H,2-3H2,1H3;.
What are the key properties of [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)?
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol) has a molecular weight of 987.89 g/mol, XLogP of 18.50, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol) is sourced from PubChem (CID 87822923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).