[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)

C83H148N2Pd — CID 87820131

IUPAC[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)
SMILESCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C29H38N2.2C27H55.Pd/c1-5-9-11-19-27-26(18-10-6-2)28(24-16-12-14-22(7-3)20-24)31(30)29(27)25-17-13-15-23(8-4)21-25;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h12-17,20-21H,5-11,18-19H2,1-4H3;2*1,3-27H2,2H3;/q;2*-1;+2
InChIKeyZOVFIYJCDQCGJK-UHFFFAOYSA-N
MW1280.53 g/mol
LogP29.94
Rot. Bonds59

About [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)

[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+) (PubChem CID 87820131) has the molecular formula C83H148N2Pd and a molecular weight of 1280.53 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+).

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)
PubChem CID87820131
Molecular FormulaC83H148N2Pd
Molecular Weight1280.53 g/mol
Exact Mass1279.07
IUPAC Name[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)
SMILESCCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
InChIInChI=1S/C29H38N2.2C27H55.Pd/c1-5-9-11-19-27-26(18-10-6-2)28(24-16-12-14-22(7-3)20-24)31(30)29(27)25-17-13-15-23(8-4)21-25;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h12-17,20-21H,5-11,18-19H2,1-4H3;2*1,3-27H2,2H3;/q;2*-1;+2
InChIKeyZOVFIYJCDQCGJK-UHFFFAOYSA-N
XLogP29.94
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds59
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.53
LogP ≤ 529.94
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-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)
CID 87821992
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(henicosane);palladium(2+)
CID 87821069
[2,5-bis(3-ethylphenyl)-3,4-dioctylpyrrol-1-ium-1-ylidene]azanide
CID 87818618
butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819737
[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
CID 87817556
[2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87818638
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631
[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87818481
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820865
[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

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)?
The IUPAC name of [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+) (CID 87820131) is [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+).
What is the SMILES notation for [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)?
The canonical SMILES for [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+) is CCCCCC1=C(c2cccc(CC)c2)[N+](=[N-])C(c2cccc(CC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2].
What is the InChIKey of [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)?
The InChIKey is ZOVFIYJCDQCGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2.2C27H55.Pd/c1-5-9-11-19-27-26(18-10-6-2)28(24-16-12-14-22(7-3)20-24)31(30)29(27)25-17-13-15-23(8-4)21-25;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;/h12-17,20-21H,5-11,18-19H2,1-4H3;2*1,3-27H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)?
[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+) has a molecular weight of 1280.53 g/mol, XLogP of 29.94, 59 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+) is sourced from PubChem (CID 87820131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).