[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)

C59H98N4Ni — CID 87818241

IUPAC[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCCCC.CC[N-]C.CC[N-]C.[Ni+2]
InChIInChI=1S/C53H82N2.2C3H8N.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-33-43-51-50(42-32-29-16-14-10-6-2)52(48-40-34-38-46(44-48)36-12-8-4)55(54)53(51)49-41-35-39-47(45-49)37-31-11-7-3;2*1-3-4-2;/h34-35,38-41,44-45H,5-32,36-37,42H2,1-4H3;2*3H2,1-2H3;/q;2*-1;+2
InChIKeyPHMPBLSAOYLYSL-UHFFFAOYSA-N
MW922.15 g/mol
LogP19.35
Rot. Bonds34

About [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)

[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) (PubChem CID 87818241) has the molecular formula C59H98N4Ni and a molecular weight of 922.15 g/mol. Its IUPAC name is [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+).

Molecular Properties

Compound Name[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
PubChem CID87818241
Molecular FormulaC59H98N4Ni
Molecular Weight922.15 g/mol
Exact Mass920.71
IUPAC Name[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCCCC.CC[N-]C.CC[N-]C.[Ni+2]
InChIInChI=1S/C53H82N2.2C3H8N.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-33-43-51-50(42-32-29-16-14-10-6-2)52(48-40-34-38-46(44-48)36-12-8-4)55(54)53(51)49-41-35-39-47(45-49)37-31-11-7-3;2*1-3-4-2;/h34-35,38-41,44-45H,5-32,36-37,42H2,1-4H3;2*3H2,1-2H3;/q;2*-1;+2
InChIKeyPHMPBLSAOYLYSL-UHFFFAOYSA-N
XLogP19.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.15
LogP ≤ 519.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87821185
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[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
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87821544

Frequently Asked Questions

What is the IUPAC name of [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
The IUPAC name of [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) (CID 87818241) is [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+).
What is the SMILES notation for [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
The canonical SMILES for [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) is CCCCCCCCCCCCCCCCCCC#CC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCCCCC.CC[N-]C.CC[N-]C.[Ni+2].
What is the InChIKey of [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
The InChIKey is PHMPBLSAOYLYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82N2.2C3H8N.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-33-43-51-50(42-32-29-16-14-10-6-2)52(48-40-34-38-46(44-48)36-12-8-4)55(54)53(51)49-41-35-39-47(45-49)37-31-11-7-3;2*1-3-4-2;/h34-35,38-41,44-45H,5-32,36-37,42H2,1-4H3;2*3H2,1-2H3;/q;2*-1;+2.
What are the key properties of [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) has a molecular weight of 922.15 g/mol, XLogP of 19.35, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) is sourced from PubChem (CID 87818241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).