[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)

C82H146N2Ni — CID 87820566

IUPAC[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
SMILESCCCCCCCc1cc(CCCCCC)cc(C2=CC(CCCC)=C(c3cc(CCCCCC)cc(CCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C46H72N2.2C18H37.Ni/c1-6-11-16-20-24-28-39-31-38(26-22-18-13-8-3)33-43(34-39)45-37-42(30-15-10-5)46(48(45)47)44-35-40(27-23-19-14-9-4)32-41(36-44)29-25-21-17-12-7-2;2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-18H2,2H3;/q;2*-1;+2
InChIKeyZVYNTIJCCKJAKN-UHFFFAOYSA-N
MW1218.78 g/mol
LogP29.11
Rot. Bonds57

About [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)

[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) (PubChem CID 87820566) has the molecular formula C82H146N2Ni and a molecular weight of 1218.78 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane).

Molecular Properties

Compound Name[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
PubChem CID87820566
Molecular FormulaC82H146N2Ni
Molecular Weight1218.78 g/mol
Exact Mass1217.08
IUPAC Name[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
SMILESCCCCCCCc1cc(CCCCCC)cc(C2=CC(CCCC)=C(c3cc(CCCCCC)cc(CCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C46H72N2.2C18H37.Ni/c1-6-11-16-20-24-28-39-31-38(26-22-18-13-8-3)33-43(34-39)45-37-42(30-15-10-5)46(48(45)47)44-35-40(27-23-19-14-9-4)32-41(36-44)29-25-21-17-12-7-2;2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-18H2,2H3;/q;2*-1;+2
InChIKeyZVYNTIJCCKJAKN-UHFFFAOYSA-N
XLogP29.11
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds57
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.78
LogP ≤ 529.11
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
[2,5-bis(3-icosyl-5-pentylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87819828
[2,5-bis(3-butyl-5-octylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;bis(nonadecane);palladium(2+)
CID 87822894
[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
CID 87822467
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-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87821645
[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
[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
CID 87820014
[3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87818074

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?
The IUPAC name of [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) (CID 87820566) is [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane).
What is the SMILES notation for [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?
The canonical SMILES for [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) is CCCCCCCc1cc(CCCCCC)cc(C2=CC(CCCC)=C(c3cc(CCCCCC)cc(CCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?
The InChIKey is ZVYNTIJCCKJAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2.2C18H37.Ni/c1-6-11-16-20-24-28-39-31-38(26-22-18-13-8-3)33-43(34-39)45-37-42(30-15-10-5)46(48(45)47)44-35-40(27-23-19-14-9-4)32-41(36-44)29-25-21-17-12-7-2;2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-18H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?
[3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) has a molecular weight of 1218.78 g/mol, XLogP of 29.11, 57 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(3-heptyl-5-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) is sourced from PubChem (CID 87820566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).