[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)

C56H94N2Pd — CID 87822236

IUPAC[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
SMILESCCCCCCCCC1=C(c2cc(CCCC)c(CCCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCCC)c(CCCC)c2)=C1CCCC.[CH3-].[CH3-].[Pd+2]
InChIInChI=1S/C54H88N2.2CH3.Pd/c1-9-17-25-26-27-30-38-52-51(35-24-16-8)53(47-39-43(31-20-12-4)49(36-28-18-10-2)44(40-47)32-21-13-5)56(55)54(52)48-41-45(33-22-14-6)50(37-29-19-11-3)46(42-48)34-23-15-7;;;/h39-42H,9-38H2,1-8H3;2*1H3;/q;2*-1;+2
InChIKeyZOBHQEKNRBPUBH-UHFFFAOYSA-N
MW901.80 g/mol
LogP18.53
Rot. Bonds32

About [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)

[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) (PubChem CID 87822236) has the molecular formula C56H94N2Pd and a molecular weight of 901.80 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+).

Molecular Properties

Compound Name[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
PubChem CID87822236
Molecular FormulaC56H94N2Pd
Molecular Weight901.80 g/mol
Exact Mass900.65
IUPAC Name[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
SMILESCCCCCCCCC1=C(c2cc(CCCC)c(CCCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCCC)c(CCCC)c2)=C1CCCC.[CH3-].[CH3-].[Pd+2]
InChIInChI=1S/C54H88N2.2CH3.Pd/c1-9-17-25-26-27-30-38-52-51(35-24-16-8)53(47-39-43(31-20-12-4)49(36-28-18-10-2)44(40-47)32-21-13-5)56(55)54(52)48-41-45(33-22-14-6)50(37-29-19-11-3)46(42-48)34-23-15-7;;;/h39-42H,9-38H2,1-8H3;2*1H3;/q;2*-1;+2
InChIKeyZOBHQEKNRBPUBH-UHFFFAOYSA-N
XLogP18.53
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.80
LogP ≤ 518.53
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'}

Analyze [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
CID 87818973
[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818583
[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87819484
[4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818416
[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
CID 87817289
[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87820137
[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468
[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820647
[3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819036
[3-butyl-4-methyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818953
[3-butyl-2,5-bis(3,5-dibutyl-4-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817120
butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87817091

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
The IUPAC name of [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) (CID 87822236) is [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+).
What is the SMILES notation for [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
The canonical SMILES for [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) is CCCCCCCCC1=C(c2cc(CCCC)c(CCCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCCC)c(CCCC)c2)=C1CCCC.[CH3-].[CH3-].[Pd+2].
What is the InChIKey of [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
The InChIKey is ZOBHQEKNRBPUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2.2CH3.Pd/c1-9-17-25-26-27-30-38-52-51(35-24-16-8)53(47-39-43(31-20-12-4)49(36-28-18-10-2)44(40-47)32-21-13-5)56(55)54(52)48-41-45(33-22-14-6)50(37-29-19-11-3)46(42-48)34-23-15-7;;;/h39-42H,9-38H2,1-8H3;2*1H3;/q;2*-1;+2.
What are the key properties of [3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)?
[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) has a molecular weight of 901.80 g/mol, XLogP of 18.53, 32 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(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+) is sourced from PubChem (CID 87822236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).