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

C60H100N2 — CID 87821452

IUPAC[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3ccc(CCCCCCCCCCCCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C60H100N2/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-44-55-45-42-47-57(52-55)59-53-58(46-9-6-3)60(62(59)61)56-50-48-54(49-51-56)43-40-38-36-34-32-19-17-15-13-11-8-5-2/h42,45,47-53H,4-41,43-44,46H2,1-3H3
InChIKeyFKXRFPUOMVYSQP-UHFFFAOYSA-N
MW849.47 g/mol
LogP20.85
Rot. Bonds43

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

[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821452) has the molecular formula C60H100N2 and a molecular weight of 849.47 g/mol. Its IUPAC name is [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
PubChem CID87821452
Molecular FormulaC60H100N2
Molecular Weight849.47 g/mol
Exact Mass848.79
IUPAC Name[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3ccc(CCCCCCCCCCCCCC)cc3)[N+]2=[N-])c1
InChIInChI=1S/C60H100N2/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-44-55-45-42-47-57(52-55)59-53-58(46-9-6-3)60(62(59)61)56-50-48-54(49-51-56)43-40-38-36-34-32-19-17-15-13-11-8-5-2/h42,45,47-53H,4-41,43-44,46H2,1-3H3
InChIKeyFKXRFPUOMVYSQP-UHFFFAOYSA-N
XLogP20.85
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.47
LogP ≤ 520.85
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'}

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Related Compounds

[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[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
[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
[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820160
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
[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
[2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
CID 87821149
[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87833925

Frequently Asked Questions

What is the IUPAC name of [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821452) is [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(C2=CC(CCCC)=C(c3ccc(CCCCCCCCCCCCCC)cc3)[N+]2=[N-])c1.
What is the InChIKey of [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
The InChIKey is FKXRFPUOMVYSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H100N2/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-44-55-45-42-47-57(52-55)59-53-58(46-9-6-3)60(62(59)61)56-50-48-54(49-51-56)43-40-38-36-34-32-19-17-15-13-11-8-5-2/h42,45,47-53H,4-41,43-44,46H2,1-3H3.
What are the key properties of [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide?
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 849.47 g/mol, XLogP of 20.85, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).