[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium

C28H36N2Pd — CID 87821294

IUPAC[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
SMILESCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[Pd]
InChIInChI=1S/C28H36N2.Pd/c1-4-7-12-22-14-10-17-24(19-22)27-21-26(16-9-6-3)28(30(27)29)25-18-11-15-23(20-25)13-8-5-2;/h10-11,14-15,17-21H,4-9,12-13,16H2,1-3H3;
InChIKeyGUPIWNLKGWMKMS-UHFFFAOYSA-N
MW507.03 g/mol
LogP8.36
Rot. Bonds11

About [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium

[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium (PubChem CID 87821294) has the molecular formula C28H36N2Pd and a molecular weight of 507.03 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium.

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
PubChem CID87821294
Molecular FormulaC28H36N2Pd
Molecular Weight507.03 g/mol
Exact Mass506.19
IUPAC Name[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
SMILESCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[Pd]
InChIInChI=1S/C28H36N2.Pd/c1-4-7-12-22-14-10-17-24(19-22)27-21-26(16-9-6-3)28(30(27)29)25-18-11-15-23(20-25)13-8-5-2;/h10-11,14-15,17-21H,4-9,12-13,16H2,1-3H3;
InChIKeyGUPIWNLKGWMKMS-UHFFFAOYSA-N
XLogP8.36
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[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
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909
[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87822050
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
CID 87819006
[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-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?
The IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium (CID 87821294) is [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium.
What is the SMILES notation for [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?
The canonical SMILES for [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium is CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[Pd].
What is the InChIKey of [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?
The InChIKey is GUPIWNLKGWMKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2.Pd/c1-4-7-12-22-14-10-17-24(19-22)27-21-26(16-9-6-3)28(30(27)29)25-18-11-15-23(20-25)13-8-5-2;/h10-11,14-15,17-21H,4-9,12-13,16H2,1-3H3;.
What are the key properties of [3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium has a molecular weight of 507.03 g/mol, XLogP of 8.36, 11 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-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium is sourced from PubChem (CID 87821294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).