[2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)

C34H52N2NiO2 — CID 87821149

About [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)

[2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) (PubChem CID 87821149) has the molecular formula C34H52N2NiO2 and a molecular weight of 579.50 g/mol. Its IUPAC name is [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol).

Molecular Properties

• Compound Name: [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
• PubChem CID: 87821149
• Molecular Formula: C34H52N2NiO2
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.34
• IUPAC Name: [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
• SMILES: CCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CC)c2)=C1.CCCO.CCCO.[Ni]
• InChI: InChI=1S/C28H36N2.2C3H8O.Ni/c1-4-7-9-10-14-26-21-27(25-15-11-13-22(6-3)20-25)30(29)28(26)24-18-16-23(17-19-24)12-8-5-2;2*1-2-3-4;/h11,13,15-21H,4-10,12,14H2,1-3H3;2*4H,2-3H2,1H3
• InChIKey: HUGJXYKGUYTZCI-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)?

The IUPAC name of [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) (CID 87821149) is [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol).

What is the SMILES notation for [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)?

The canonical SMILES for [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) is CCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2cccc(CC)c2)=C1.CCCO.CCCO.[Ni].

What is the InChIKey of [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)?

The InChIKey is HUGJXYKGUYTZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2.2C3H8O.Ni/c1-4-7-9-10-14-26-21-27(25-15-11-13-22(6-3)20-25)30(29)28(26)24-18-16-23(17-19-24)12-8-5-2;2*1-2-3-4;/h11,13,15-21H,4-10,12,14H2,1-3H3;2*4H,2-3H2,1H3;.

What are the key properties of [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)?

[2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) has a molecular weight of 579.50 g/mol, XLogP of 9.14, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-butylphenyl)-5-(3-ethylphenyl)-3-hexylpyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) is sourced from PubChem (CID 87821149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).