[2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

C47H74N2 — CID 87822223

IUPAC[2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(C2=CC=C(c3cccc(CCCCC)c3)[N+]2=[N-])cc1
InChIInChI=1S/C47H74N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-42-35-37-44(38-36-42)46-39-40-47(49(46)48)45-34-30-33-43(41-45)32-28-6-4-2/h30,33-41H,3-29,31-32H2,1-2H3
InChIKeyRFSAXXSFRDNUEC-UHFFFAOYSA-N
MW667.12 g/mol
LogP15.77
Rot. Bonds31

About [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide

[2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87822223) has the molecular formula C47H74N2 and a molecular weight of 667.12 g/mol. Its IUPAC name is [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87822223
Molecular FormulaC47H74N2
Molecular Weight667.12 g/mol
Exact Mass666.59
IUPAC Name[2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(C2=CC=C(c3cccc(CCCCC)c3)[N+]2=[N-])cc1
InChIInChI=1S/C47H74N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-42-35-37-44(38-36-42)46-39-40-47(49(46)48)45-34-30-33-43(41-45)32-28-6-4-2/h30,33-41H,3-29,31-32H2,1-2H3
InChIKeyRFSAXXSFRDNUEC-UHFFFAOYSA-N
XLogP15.77
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 515.77
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide 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

[2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
CID 87817904
bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821457
[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
[2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
CID 87822672
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
CID 87819812
[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817936
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332

Frequently Asked Questions

What is the IUPAC name of [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87822223) is [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(C2=CC=C(c3cccc(CCCCC)c3)[N+]2=[N-])cc1.
What is the InChIKey of [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is RFSAXXSFRDNUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-42-35-37-44(38-36-42)46-39-40-47(49(46)48)45-34-30-33-43(41-45)32-28-6-4-2/h30,33-41H,3-29,31-32H2,1-2H3.
What are the key properties of [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 667.12 g/mol, XLogP of 15.77, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87822223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).