[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)

C122H226N2Ni — CID 87820243

IUPAC[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)
SMILESCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C74H128N2.2C24H49.Ni/c1-9-17-24-31-32-33-34-35-36-37-38-39-40-41-42-43-44-51-58-72-69(16-8)73(67-59-63(52-45-25-18-10-2)70(56-49-29-22-14-6)64(60-67)53-46-26-19-11-3)76(75)74(72)68-61-65(54-47-27-20-12-4)71(57-50-30-23-15-7)66(62-68)55-48-28-21-13-5;2*1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;/h59-62H,9-58H2,1-8H3;2*1,3-24H2,2H3;/q;2*-1;+2
InChIKeySTHULXQMDWFNTE-UHFFFAOYSA-N
MW1779.86 g/mol
LogP44.28
Rot. Bonds94

About [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)

[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane) (PubChem CID 87820243) has the molecular formula C122H226N2Ni and a molecular weight of 1779.86 g/mol. Its IUPAC name is [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane).

Molecular Properties

Compound Name[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)
PubChem CID87820243
Molecular FormulaC122H226N2Ni
Molecular Weight1779.86 g/mol
Exact Mass1777.71
IUPAC Name[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)
SMILESCCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C74H128N2.2C24H49.Ni/c1-9-17-24-31-32-33-34-35-36-37-38-39-40-41-42-43-44-51-58-72-69(16-8)73(67-59-63(52-45-25-18-10-2)70(56-49-29-22-14-6)64(60-67)53-46-26-19-11-3)76(75)74(72)68-61-65(54-47-27-20-12-4)71(57-50-30-23-15-7)66(62-68)55-48-28-21-13-5;2*1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;/h59-62H,9-58H2,1-8H3;2*1,3-24H2,2H3;/q;2*-1;+2
InChIKeySTHULXQMDWFNTE-UHFFFAOYSA-N
XLogP44.28
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds94
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001779.86
LogP ≤ 544.28
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'}

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Related Compounds

[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87820137
[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468
[3-butyl-4-pentyl-2,5-bis(4-pentyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)
CID 87818913
[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
CID 87817289
[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87819484
[3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87817100
[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
CID 87818973
[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818583
[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820647
[3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87819248
[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87822236
[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87817117

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)?
The IUPAC name of [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane) (CID 87820243) is [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane).
What is the SMILES notation for [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)?
The canonical SMILES for [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane) is CCCCCCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)=C1CC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)?
The InChIKey is STHULXQMDWFNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H128N2.2C24H49.Ni/c1-9-17-24-31-32-33-34-35-36-37-38-39-40-41-42-43-44-51-58-72-69(16-8)73(67-59-63(52-45-25-18-10-2)70(56-49-29-22-14-6)64(60-67)53-46-26-19-11-3)76(75)74(72)68-61-65(54-47-27-20-12-4)71(57-50-30-23-15-7)66(62-68)55-48-28-21-13-5;2*1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;/h59-62H,9-58H2,1-8H3;2*1,3-24H2,2H3;/q;2*-1;+2.
What are the key properties of [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)?
[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane) has a molecular weight of 1779.86 g/mol, XLogP of 44.28, 94 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane) is sourced from PubChem (CID 87820243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).