[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)

C33H48N2Pd — CID 87819332

IUPAC[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
SMILESCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCC)cc2)=C1.[CH3-].[CH3-].[Pd+2]
InChIInChI=1S/C31H42N2.2CH3.Pd/c1-4-7-10-12-17-29-24-30(27-21-19-25(20-22-27)15-11-8-5-2)33(32)31(29)28-18-13-16-26(23-28)14-9-6-3;;;/h13,16,18-24H,4-12,14-15,17H2,1-3H3;2*1H3;/q;2*-1;+2
InChIKeyWMMJGJXNUHSJPL-UHFFFAOYSA-N
MW579.18 g/mol
LogP10.43
Rot. Bonds14

About [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)

[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) (PubChem CID 87819332) has the molecular formula C33H48N2Pd and a molecular weight of 579.18 g/mol. Its IUPAC name is [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+).

Molecular Properties

Compound Name[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
PubChem CID87819332
Molecular FormulaC33H48N2Pd
Molecular Weight579.18 g/mol
Exact Mass578.29
IUPAC Name[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
SMILESCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCC)cc2)=C1.[CH3-].[CH3-].[Pd+2]
InChIInChI=1S/C31H42N2.2CH3.Pd/c1-4-7-10-12-17-29-24-30(27-21-19-25(20-22-27)15-11-8-5-2)33(32)31(29)28-18-13-16-26(23-28)14-9-6-3;;;/h13,16,18-24H,4-12,14-15,17H2,1-3H3;2*1H3;/q;2*-1;+2
InChIKeyWMMJGJXNUHSJPL-UHFFFAOYSA-N
XLogP10.43
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.18
LogP ≤ 510.43
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-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820612
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147

Frequently Asked Questions

What is the IUPAC name of [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
The IUPAC name of [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) (CID 87819332) is [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+).
What is the SMILES notation for [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
The canonical SMILES for [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) is CCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCC)cc2)=C1.[CH3-].[CH3-].[Pd+2].
What is the InChIKey of [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
The InChIKey is WMMJGJXNUHSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2.2CH3.Pd/c1-4-7-10-12-17-29-24-30(27-21-19-25(20-22-27)15-11-8-5-2)33(32)31(29)28-18-13-16-26(23-28)14-9-6-3;;;/h13,16,18-24H,4-12,14-15,17H2,1-3H3;2*1H3;/q;2*-1;+2.
What are the key properties of [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) has a molecular weight of 579.18 g/mol, XLogP of 10.43, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) is sourced from PubChem (CID 87819332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).