[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel

C57H94N2Ni — CID 87821700

IUPAC[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1CCCC.[Ni]
InChIInChI=1S/C57H94N2.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-44-55-54(43-12-8-4)57(53-42-38-41-51(49-53)40-36-34-16-14-10-6-2)59(58)56(55)52-47-45-50(46-48-52)39-11-7-3;/h38,41-42,45-49H,5-37,39-40,43-44H2,1-4H3;
InChIKeyXBUJUEOGYFCBRV-UHFFFAOYSA-N
MW866.09 g/mol
LogP19.67
Rot. Bonds39

About [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel

[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87821700) has the molecular formula C57H94N2Ni and a molecular weight of 866.09 g/mol. Its IUPAC name is [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

Compound Name[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel
PubChem CID87821700
Molecular FormulaC57H94N2Ni
Molecular Weight866.09 g/mol
Exact Mass864.68
IUPAC Name[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1CCCC.[Ni]
InChIInChI=1S/C57H94N2.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-44-55-54(43-12-8-4)57(53-42-38-41-51(49-53)40-36-34-16-14-10-6-2)59(58)56(55)52-47-45-50(46-48-52)39-11-7-3;/h38,41-42,45-49H,5-37,39-40,43-44H2,1-4H3;
InChIKeyXBUJUEOGYFCBRV-UHFFFAOYSA-N
XLogP19.67
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.09
LogP ≤ 519.67
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

[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87823505
[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
[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819726
[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818456
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87819811

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel?
The IUPAC name of [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel (CID 87821700) is [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel.
What is the SMILES notation for [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel?
The canonical SMILES for [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCCCCCCCCCCCCCCCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCC)c2)=C1CCCC.[Ni].
What is the InChIKey of [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel?
The InChIKey is XBUJUEOGYFCBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94N2.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-44-55-54(43-12-8-4)57(53-42-38-41-51(49-53)40-36-34-16-14-10-6-2)59(58)56(55)52-47-45-50(46-48-52)39-11-7-3;/h38,41-42,45-49H,5-37,39-40,43-44H2,1-4H3;.
What are the key properties of [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel?
[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 866.09 g/mol, XLogP of 19.67, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87821700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).