[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)

C117H216N2Ni — CID 87819828

IUPAC[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(CCCCC)cc(C2=CC(CCCCC)=C(c3cc(CCCCC)cc(CCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C71H122N2.2C23H47.Ni/c1-6-11-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-49-53-64-56-63(51-46-13-8-3)58-68(59-64)70-62-67(55-48-15-10-5)71(73(70)72)69-60-65(52-47-14-9-4)57-66(61-69)54-50-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-12-7-2;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h56-62H,6-55H2,1-5H3;2*1,3-23H2,2H3;/q;2*-1;+2
InChIKeyCKINCISCVHQGML-UHFFFAOYSA-N
MW1709.72 g/mol
LogP42.76
Rot. Bonds92

About [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)

[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) (PubChem CID 87819828) has the molecular formula C117H216N2Ni and a molecular weight of 1709.72 g/mol. Its IUPAC name is [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane).

Molecular Properties

Compound Name[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
PubChem CID87819828
Molecular FormulaC117H216N2Ni
Molecular Weight1709.72 g/mol
Exact Mass1707.63
IUPAC Name[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(CCCCC)cc(C2=CC(CCCCC)=C(c3cc(CCCCC)cc(CCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C71H122N2.2C23H47.Ni/c1-6-11-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-49-53-64-56-63(51-46-13-8-3)58-68(59-64)70-62-67(55-48-15-10-5)71(73(70)72)69-60-65(52-47-14-9-4)57-66(61-69)54-50-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-12-7-2;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h56-62H,6-55H2,1-5H3;2*1,3-23H2,2H3;/q;2*-1;+2
InChIKeyCKINCISCVHQGML-UHFFFAOYSA-N
XLogP42.76
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds92
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001709.72
LogP ≤ 542.76
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-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
CID 87820246
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820566
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
CID 87822894
butane;[3-heptacosyl-2,5-bis(3-octyl-5-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817914
[2,5-bis[3,5-di(octacosyl)phenyl]-3-pentylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87817362
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87821645
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[2,5-bis(3-butyl-5-hexylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819615
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820567
[3-dodecyl-2,5-bis(3-tetracosylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87818799

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)?
The IUPAC name of [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) (CID 87819828) is [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane).
What is the SMILES notation for [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)?
The canonical SMILES for [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) is CCCCCCCCCCCCCCCCCCCCc1cc(CCCCC)cc(C2=CC(CCCCC)=C(c3cc(CCCCC)cc(CCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)?
The InChIKey is CKINCISCVHQGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H122N2.2C23H47.Ni/c1-6-11-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-49-53-64-56-63(51-46-13-8-3)58-68(59-64)70-62-67(55-48-15-10-5)71(73(70)72)69-60-65(52-47-14-9-4)57-66(61-69)54-50-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-12-7-2;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h56-62H,6-55H2,1-5H3;2*1,3-23H2,2H3;/q;2*-1;+2.
What are the key properties of [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)?
[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) has a molecular weight of 1709.72 g/mol, XLogP of 42.76, 92 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane) is sourced from PubChem (CID 87819828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).