[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

C36H54N2Ni — CID 87818911

IUPAC[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
SMILESCCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C34H48N2.2CH3.Ni/c1-4-7-10-12-13-15-18-32-27-33(30-23-19-29(20-24-30)17-14-11-8-5-2)36(35)34(32)31-25-21-28(22-26-31)16-9-6-3;;;/h19-27H,4-18H2,1-3H3;2*1H3;/q;2*-1;+2
InChIKeyLWOJZMBRBBHUPZ-UHFFFAOYSA-N
MW573.54 g/mol
LogP11.60
Rot. Bonds17

About [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (PubChem CID 87818911) has the molecular formula C36H54N2Ni and a molecular weight of 573.54 g/mol. Its IUPAC name is [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).

Molecular Properties

Compound Name[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
PubChem CID87818911
Molecular FormulaC36H54N2Ni
Molecular Weight573.54 g/mol
Exact Mass572.36
IUPAC Name[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
SMILESCCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C34H48N2.2CH3.Ni/c1-4-7-10-12-13-15-18-32-27-33(30-23-19-29(20-24-30)17-14-11-8-5-2)36(35)34(32)31-25-21-28(22-26-31)16-9-6-3;;;/h19-27H,4-18H2,1-3H3;2*1H3;/q;2*-1;+2
InChIKeyLWOJZMBRBBHUPZ-UHFFFAOYSA-N
XLogP11.60
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 511.60
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(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817732
benzene;[5-(4-butylphenyl)-3-hexyl-2-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[5-(4-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;bis(nickel(2+))
CID 173166187
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[2,5-bis(4-butylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87821970
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87819259
[3-butyl-5-(3-octylphenyl)-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
CID 87820160
[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87833925
bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820612

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
The IUPAC name of [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (CID 87818911) is [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).
What is the SMILES notation for [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
The canonical SMILES for [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is CCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1.[CH3-].[CH3-].[Ni+2].
What is the InChIKey of [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
The InChIKey is LWOJZMBRBBHUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2.2CH3.Ni/c1-4-7-10-12-13-15-18-32-27-33(30-23-19-29(20-24-30)17-14-11-8-5-2)36(35)34(32)31-25-21-28(22-26-31)16-9-6-3;;;/h19-27H,4-18H2,1-3H3;2*1H3;/q;2*-1;+2.
What are the key properties of [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) has a molecular weight of 573.54 g/mol, XLogP of 11.60, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is sourced from PubChem (CID 87818911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).