[2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)

C32H48N4Ni — CID 87822672

IUPAC[2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
SMILESCCCCCCc1ccc(C2=CC=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.CC[N-]C.CC[N-]C.[Ni+2]
InChIInChI=1S/C26H32N2.2C3H8N.Ni/c1-3-5-7-8-10-22-13-17-24(18-14-22)26-20-19-25(28(26)27)23-15-11-21(12-16-23)9-6-4-2;2*1-3-4-2;/h11-20H,3-10H2,1-2H3;2*3H2,1-2H3;/q;2*-1;+2
InChIKeySNAWKOBOVGUHSA-UHFFFAOYSA-N
MW547.46 g/mol
LogP9.60
Rot. Bonds12

About [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)

[2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) (PubChem CID 87822672) has the molecular formula C32H48N4Ni and a molecular weight of 547.46 g/mol. Its IUPAC name is [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+).

Molecular Properties

Compound Name[2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
PubChem CID87822672
Molecular FormulaC32H48N4Ni
Molecular Weight547.46 g/mol
Exact Mass546.32
IUPAC Name[2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
SMILESCCCCCCc1ccc(C2=CC=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.CC[N-]C.CC[N-]C.[Ni+2]
InChIInChI=1S/C26H32N2.2C3H8N.Ni/c1-3-5-7-8-10-22-13-17-24(18-14-22)26-20-19-25(28(26)27)23-15-11-21(12-16-23)9-6-4-2;2*1-3-4-2;/h11-20H,3-10H2,1-2H3;2*3H2,1-2H3;/q;2*-1;+2
InChIKeySNAWKOBOVGUHSA-UHFFFAOYSA-N
XLogP9.60
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 59.60
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)
CID 87818447
[2-(4-hexacosylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822223
[2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
CID 87817904
[2-(4-butylphenyl)-5-(4-hexylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87818911
carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758
[3-butyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817732
bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821457
[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
The IUPAC name of [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) (CID 87822672) is [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+).
What is the SMILES notation for [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
The canonical SMILES for [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) is CCCCCCc1ccc(C2=CC=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.CC[N-]C.CC[N-]C.[Ni+2].
What is the InChIKey of [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
The InChIKey is SNAWKOBOVGUHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2.2C3H8N.Ni/c1-3-5-7-8-10-22-13-17-24(18-14-22)26-20-19-25(28(26)27)23-15-11-21(12-16-23)9-6-4-2;2*1-3-4-2;/h11-20H,3-10H2,1-2H3;2*3H2,1-2H3;/q;2*-1;+2.
What are the key properties of [2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)?
[2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) has a molecular weight of 547.46 g/mol, XLogP of 9.60, 12 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)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+) is sourced from PubChem (CID 87822672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).