butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C44H70N2Ni — CID 87817740

IUPACbutane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCc1cccc(C2=C(CCCCCC)C(C)=C(c3cccc(CCCCC)c3)[N+]2=[N-])c1.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C36H52N2.2C4H9.Ni/c1-5-8-11-13-14-16-21-31-23-19-25-33(28-31)36-34(26-17-12-9-6-2)29(4)35(38(36)37)32-24-18-22-30(27-32)20-15-10-7-3;2*1-3-4-2;/h18-19,22-25,27-28H,5-17,20-21,26H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyIJJPVZGZIKNLMR-UHFFFAOYSA-N
MW685.75 g/mol
LogP14.72
Rot. Bonds20

About butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87817740) has the molecular formula C44H70N2Ni and a molecular weight of 685.75 g/mol. Its IUPAC name is butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

Compound Namebutane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
PubChem CID87817740
Molecular FormulaC44H70N2Ni
Molecular Weight685.75 g/mol
Exact Mass684.49
IUPAC Namebutane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCc1cccc(C2=C(CCCCCC)C(C)=C(c3cccc(CCCCC)c3)[N+]2=[N-])c1.[CH2-]CCC.[CH2-]CCC.[Ni+2]
InChIInChI=1S/C36H52N2.2C4H9.Ni/c1-5-8-11-13-14-16-21-31-23-19-25-33(28-31)36-34(26-17-12-9-6-2)29(4)35(38(36)37)32-24-18-22-30(27-32)20-15-10-7-3;2*1-3-4-2;/h18-19,22-25,27-28H,5-17,20-21,26H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2
InChIKeyIJJPVZGZIKNLMR-UHFFFAOYSA-N
XLogP14.72
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 514.72
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': '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-butylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(decane);nickel(2+)
CID 87823097
carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87820816
[2-(3-butylphenyl)-3-hexyl-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87823634
[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
CID 87817556
butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819737
[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane
CID 87819733
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631
[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166362
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)
CID 87821992
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(henicosane);palladium(2+)
CID 87821069
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258

Frequently Asked Questions

What is the IUPAC name of butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The IUPAC name of butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87817740) is butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).
What is the SMILES notation for butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The canonical SMILES for butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCCCc1cccc(C2=C(CCCCCC)C(C)=C(c3cccc(CCCCC)c3)[N+]2=[N-])c1.[CH2-]CCC.[CH2-]CCC.[Ni+2].
What is the InChIKey of butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The InChIKey is IJJPVZGZIKNLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C4H9.Ni/c1-5-8-11-13-14-16-21-31-23-19-25-33(28-31)36-34(26-17-12-9-6-2)29(4)35(38(36)37)32-24-18-22-30(27-32)20-15-10-7-3;2*1-3-4-2;/h18-19,22-25,27-28H,5-17,20-21,26H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2.
What are the key properties of butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 685.75 g/mol, XLogP of 14.72, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[3-hexyl-4-methyl-2-(3-octylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87817740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).