[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)

C111H200N2Ni — CID 87821544

IUPAC[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCCCCCC)c2)=C1C.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C59H94N2.2C26H53.Ni/c1-5-8-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-46-57-52(4)58(61(60)59(57)55-49-47-53(48-50-55)42-10-7-3)56-45-41-44-54(51-56)43-39-37-35-33-18-16-14-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41,44-45,47-51H,5-39,42-43H2,1-4H3;2*1,3-26H2,2H3;/q;2*-1;+2
InChIKeyZWUHKZLJSJWLFS-UHFFFAOYSA-N
MW1621.53 g/mol
LogP40.08
Rot. Bonds84

About [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)

[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) (PubChem CID 87821544) has the molecular formula C111H200N2Ni and a molecular weight of 1621.53 g/mol. Its IUPAC name is [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+).

Molecular Properties

Compound Name[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
PubChem CID87821544
Molecular FormulaC111H200N2Ni
Molecular Weight1621.53 g/mol
Exact Mass1619.51
IUPAC Name[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCCCCCC)c2)=C1C.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C59H94N2.2C26H53.Ni/c1-5-8-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-46-57-52(4)58(61(60)59(57)55-49-47-53(48-50-55)42-10-7-3)56-45-41-44-54(51-56)43-39-37-35-33-18-16-14-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41,44-45,47-51H,5-39,42-43H2,1-4H3;2*1,3-26H2,2H3;/q;2*-1;+2
InChIKeyZWUHKZLJSJWLFS-UHFFFAOYSA-N
XLogP40.08
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds84
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001621.53
LogP ≤ 540.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
CID 87822164
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87821185
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87819811
[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
[2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87818638
[3-butyl-2,5-bis(3-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)
CID 87823097
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817740
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)?
The IUPAC name of [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) (CID 87821544) is [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+).
What is the SMILES notation for [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)?
The canonical SMILES for [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) is CCCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CCCCCCCCCCCC)c2)=C1C.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)?
The InChIKey is ZWUHKZLJSJWLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H94N2.2C26H53.Ni/c1-5-8-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-46-57-52(4)58(61(60)59(57)55-49-47-53(48-50-55)42-10-7-3)56-45-41-44-54(51-56)43-39-37-35-33-18-16-14-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41,44-45,47-51H,5-39,42-43H2,1-4H3;2*1,3-26H2,2H3;/q;2*-1;+2.
What are the key properties of [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)?
[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) has a molecular weight of 1621.53 g/mol, XLogP of 40.08, 84 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+) is sourced from PubChem (CID 87821544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).