[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)

C84H150N2Pd — CID 87822894

IUPAC[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
SMILESCCCCCCCCc1cc(CCCC)cc(C2=CC(CCCCCC)=C(c3cc(CCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C46H72N2.2C19H39.Pd/c1-6-11-16-19-21-23-28-40-31-38(26-14-9-4)33-43(34-40)45-37-42(30-25-18-13-8-3)46(48(45)47)44-35-39(27-15-10-5)32-41(36-44)29-24-22-20-17-12-7-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-19H2,2H3;/q;2*-1;+2
InChIKeyIKURZVZCNXXKJP-UHFFFAOYSA-N
MW1294.56 g/mol
LogP29.89
Rot. Bonds59

About [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)

[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+) (PubChem CID 87822894) has the molecular formula C84H150N2Pd and a molecular weight of 1294.56 g/mol. Its IUPAC name is [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+).

Molecular Properties

Compound Name[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
PubChem CID87822894
Molecular FormulaC84H150N2Pd
Molecular Weight1294.56 g/mol
Exact Mass1293.08
IUPAC Name[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
SMILESCCCCCCCCc1cc(CCCC)cc(C2=CC(CCCCCC)=C(c3cc(CCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C46H72N2.2C19H39.Pd/c1-6-11-16-19-21-23-28-40-31-38(26-14-9-4)33-43(34-40)45-37-42(30-25-18-13-8-3)46(48(45)47)44-35-39(27-15-10-5)32-41(36-44)29-24-22-20-17-12-7-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-19H2,2H3;/q;2*-1;+2
InChIKeyIKURZVZCNXXKJP-UHFFFAOYSA-N
XLogP29.89
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds59
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.56
LogP ≤ 529.89
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'}

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Related Compounds

[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87819828
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817914
[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87817362
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87821645
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)?
The IUPAC name of [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+) (CID 87822894) is [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+).
What is the SMILES notation for [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)?
The canonical SMILES for [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+) is CCCCCCCCc1cc(CCCC)cc(C2=CC(CCCCCC)=C(c3cc(CCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Pd+2].
What is the InChIKey of [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)?
The InChIKey is IKURZVZCNXXKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2.2C19H39.Pd/c1-6-11-16-19-21-23-28-40-31-38(26-14-9-4)33-43(34-40)45-37-42(30-25-18-13-8-3)46(48(45)47)44-35-39(27-15-10-5)32-41(36-44)29-24-22-20-17-12-7-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-19H2,2H3;/q;2*-1;+2.
What are the key properties of [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)?
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+) has a molecular weight of 1294.56 g/mol, XLogP of 29.89, 59 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+) is sourced from PubChem (CID 87822894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).