bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

C44H72N2NiO2 — CID 87820612

About bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87820612) has the molecular formula C44H72N2NiO2 and a molecular weight of 719.76 g/mol. Its IUPAC name is bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

• Compound Name: bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
• PubChem CID: 87820612
• Molecular Formula: C44H72N2NiO2
• Molecular Weight: 719.76 g/mol
• Exact Mass: 718.49
• IUPAC Name: bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
• SMILES: CCCCCCCCc1ccc(C2=CC(CCCC)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])cc1.CCCCO.CCCCO.[Ni]
• InChI: InChI=1S/C36H52N2.2C4H10O.Ni/c1-4-7-10-12-14-16-19-30-24-26-32(27-25-30)35-29-34(22-9-6-3)36(38(35)37)33-23-18-21-31(28-33)20-17-15-13-11-8-5-2;2*1-2-3-4-5;/h18,21,23-29H,4-17,19-20,22H2,1-3H3;2*5H,2-4H2,1H3
• InChIKey: ORGFBFDGGSVMRI-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.76
LogP ≤ 5	13.04
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 bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?

The IUPAC name of bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (CID 87820612) is bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.

What is the SMILES notation for bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?

The canonical SMILES for bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCCCCc1ccc(C2=CC(CCCC)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])cc1.CCCCO.CCCCO.[Ni].

What is the InChIKey of bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?

The InChIKey is ORGFBFDGGSVMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C4H10O.Ni/c1-4-7-10-12-14-16-19-30-24-26-32(27-25-30)35-29-34(22-9-6-3)36(38(35)37)33-23-18-21-31(28-33)20-17-15-13-11-8-5-2;2*1-2-3-4-5;/h18,21,23-29H,4-17,19-20,22H2,1-3H3;2*5H,2-4H2,1H3;.

What are the key properties of bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?

bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 719.76 g/mol, XLogP of 13.04, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87820612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).