[3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

C34H50N2Ni — CID 87818534

About [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

[3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (PubChem CID 87818534) has the molecular formula C34H50N2Ni and a molecular weight of 545.48 g/mol. Its IUPAC name is [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• PubChem CID: 87818534
• Molecular Formula: C34H50N2Ni
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.33
• IUPAC Name: [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• SMILES: CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CC.[CH2-]C.[CH2-]C.[Ni+2]
• InChI: InChI=1S/C30H40N2.2C2H5.Ni/c1-5-9-13-23-18-20-25(21-19-23)29-27(8-4)28(17-11-7-3)30(32(29)31)26-16-12-15-24(22-26)14-10-6-2;2*1-2;/h12,15-16,18-22H,5-11,13-14,17H2,1-4H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: IXGUQBXOPKLNBT-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 25.31 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The IUPAC name of [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (CID 87818534) is [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

What is the SMILES notation for [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The canonical SMILES for [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CC.[CH2-]C.[CH2-]C.[Ni+2].

What is the InChIKey of [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The InChIKey is IXGUQBXOPKLNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2.2C2H5.Ni/c1-5-9-13-23-18-20-25(21-19-23)29-27(8-4)28(17-11-7-3)30(32(29)31)26-16-12-15-24(22-26)14-10-6-2;2*1-2;/h12,15-16,18-22H,5-11,13-14,17H2,1-4H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

[3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) has a molecular weight of 545.48 g/mol, XLogP of 10.82, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3-butylphenyl)-5-(4-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is sourced from PubChem (CID 87818534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).