[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)

C41H64N2Ni — CID 87818481

IUPAC[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
SMILESCCCCCc1ccc(C2=C(CCCC)C(CC)=C(c3cccc(CC)c3)[N+]2=[N-])cc1.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2]
InChIInChI=1S/C29H38N2.2C6H13.Ni/c1-5-9-11-13-23-17-19-24(20-18-23)28-27(16-10-6-2)26(8-4)29(31(28)30)25-15-12-14-22(7-3)21-25;2*1-3-5-6-4-2;/h12,14-15,17-21H,5-11,13,16H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2
InChIKeyZZKHMWJPIQPNMB-UHFFFAOYSA-N
MW643.67 g/mol
LogP13.55
Rot. Bonds17

About [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)

[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) (PubChem CID 87818481) has the molecular formula C41H64N2Ni and a molecular weight of 643.67 g/mol. Its IUPAC name is [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+).

Molecular Properties

Compound Name[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
PubChem CID87818481
Molecular FormulaC41H64N2Ni
Molecular Weight643.67 g/mol
Exact Mass642.44
IUPAC Name[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
SMILESCCCCCc1ccc(C2=C(CCCC)C(CC)=C(c3cccc(CC)c3)[N+]2=[N-])cc1.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2]
InChIInChI=1S/C29H38N2.2C6H13.Ni/c1-5-9-11-13-23-17-19-24(20-18-23)28-27(16-10-6-2)26(8-4)29(31(28)30)25-15-12-14-22(7-3)21-25;2*1-3-5-6-4-2;/h12,14-15,17-21H,5-11,13,16H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2
InChIKeyZZKHMWJPIQPNMB-UHFFFAOYSA-N
XLogP13.55
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 513.55
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

[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818482
[2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87818638
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
CID 87819811
[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818456
[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819726
[3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87818534
[3-butyl-2,5-bis(3-ethylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);palladium(2+)
CID 87820131
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631
[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87823505
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
CID 87819812
[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817936

Frequently Asked Questions

What is the IUPAC name of [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
The IUPAC name of [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) (CID 87818481) is [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+).
What is the SMILES notation for [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
The canonical SMILES for [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) is CCCCCc1ccc(C2=C(CCCC)C(CC)=C(c3cccc(CC)c3)[N+]2=[N-])cc1.[CH2-]CCCCC.[CH2-]CCCCC.[Ni+2].
What is the InChIKey of [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
The InChIKey is ZZKHMWJPIQPNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2.2C6H13.Ni/c1-5-9-11-13-23-17-19-24(20-18-23)28-27(16-10-6-2)26(8-4)29(31(28)30)25-15-12-14-22(7-3)21-25;2*1-3-5-6-4-2;/h12,14-15,17-21H,5-11,13,16H2,1-4H3;2*1,3-6H2,2H3;/q;2*-1;+2.
What are the key properties of [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)?
[4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) has a molecular weight of 643.67 g/mol, XLogP of 13.55, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-3-ethyl-2-(3-ethylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+) is sourced from PubChem (CID 87818481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).