[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

C39H60N2Pd — CID 87820865

IUPAC[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
SMILESCCCCCC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Pd+2]
InChIInChI=1S/C35H50N2.2C2H5.Pd/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-12-8-4)33(25-15-11-7-3)35(37(34)36)31-23-17-21-29(27-31)19-14-10-6-2;2*1-2;/h16-17,20-23,26-27H,5-15,18-19,24-25H2,1-4H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyMASPZTNLRAIIDD-UHFFFAOYSA-N
MW663.34 g/mol
LogP12.77
Rot. Bonds17

About [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (PubChem CID 87820865) has the molecular formula C39H60N2Pd and a molecular weight of 663.34 g/mol. Its IUPAC name is [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).

Molecular Properties

Compound Name[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
PubChem CID87820865
Molecular FormulaC39H60N2Pd
Molecular Weight663.34 g/mol
Exact Mass662.38
IUPAC Name[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
SMILESCCCCCC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Pd+2]
InChIInChI=1S/C35H50N2.2C2H5.Pd/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-12-8-4)33(25-15-11-7-3)35(37(34)36)31-23-17-21-29(27-31)19-14-10-6-2;2*1-2;/h16-17,20-23,26-27H,5-15,18-19,24-25H2,1-4H3;2*1H2,2H3;/q;2*-1;+2
InChIKeyMASPZTNLRAIIDD-UHFFFAOYSA-N
XLogP12.77
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.34
LogP ≤ 512.77
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

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[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
[4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820029
[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
CID 87817556
butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819737
[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-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
The IUPAC name of [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (CID 87820865) is [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).
What is the SMILES notation for [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
The canonical SMILES for [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is CCCCCC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Pd+2].
What is the InChIKey of [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
The InChIKey is MASPZTNLRAIIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2.2C2H5.Pd/c1-5-9-13-18-28-20-16-22-30(26-28)34-32(24-12-8-4)33(25-15-11-7-3)35(37(34)36)31-23-17-21-29(27-31)19-14-10-6-2;2*1-2;/h16-17,20-23,26-27H,5-15,18-19,24-25H2,1-4H3;2*1H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?
[3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) has a molecular weight of 663.34 g/mol, XLogP of 12.77, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-pentyl-2,5-bis(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is sourced from PubChem (CID 87820865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).