[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel

C26H32N2Ni — CID 87822050

IUPAC[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[Ni]
InChIInChI=1S/C26H32N2.Ni/c1-4-6-8-14-24-19-25(22-15-10-13-21(18-22)12-7-5-2)28(27)26(24)23-16-9-11-20(3)17-23;/h9-11,13,15-19H,4-8,12,14H2,1-3H3;
InChIKeyFPSIMMQTCQFHIM-UHFFFAOYSA-N
MW431.25 g/mol
LogP7.72
Rot. Bonds9

About [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel

[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87822050) has the molecular formula C26H32N2Ni and a molecular weight of 431.25 g/mol. Its IUPAC name is [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

Compound Name[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
PubChem CID87822050
Molecular FormulaC26H32N2Ni
Molecular Weight431.25 g/mol
Exact Mass430.19
IUPAC Name[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[Ni]
InChIInChI=1S/C26H32N2.Ni/c1-4-6-8-14-24-19-25(22-15-10-13-21(18-22)12-7-5-2)28(27)26(24)23-16-9-11-20(3)17-23;/h9-11,13,15-19H,4-8,12,14H2,1-3H3;
InChIKeyFPSIMMQTCQFHIM-UHFFFAOYSA-N
XLogP7.72
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 57.72
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[2,5-bis(3-methylphenyl)-3-nonylpyrrol-1-ium-1-ylidene]azanide
CID 87821978
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
[3-butyl-2,5-bis(3-butylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821294
[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87820261
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87819830
[5-(3-methylphenyl)-2-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87833925
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909

Frequently Asked Questions

What is the IUPAC name of [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
The IUPAC name of [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel (CID 87822050) is [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel.
What is the SMILES notation for [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
The canonical SMILES for [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1.[Ni].
What is the InChIKey of [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
The InChIKey is FPSIMMQTCQFHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2.Ni/c1-4-6-8-14-24-19-25(22-15-10-13-21(18-22)12-7-5-2)28(27)26(24)23-16-9-11-20(3)17-23;/h9-11,13,15-19H,4-8,12,14H2,1-3H3;.
What are the key properties of [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel?
[5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 431.25 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-butylphenyl)-2-(3-methylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87822050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).