[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)

C46H74N2Ni — CID 87822631

About [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) (PubChem CID 87822631) has the molecular formula C46H74N2Ni and a molecular weight of 713.80 g/mol. Its IUPAC name is [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane).

Molecular Properties

• Compound Name: [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
• PubChem CID: 87822631
• Molecular Formula: C46H74N2Ni
• Molecular Weight: 713.80 g/mol
• Exact Mass: 712.52
• IUPAC Name: [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
• SMILES: CCCCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.[CH2-]CCCC.[CH2-]CCCC.[Ni+2]
• InChI: InChI=1S/C36H52N2.2C5H11.Ni/c1-5-9-13-14-15-16-20-30-22-18-24-32(28-30)36-34(26-12-8-4)33(25-11-7-3)35(38(36)37)31-23-17-21-29(27-31)19-10-6-2;2*1-3-5-4-2;/h17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3;2*1,3-5H2,2H3;/q;2*-1;+2
• InChIKey: JUCJJLXUSUYRNI-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 25.31 Ų
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.80
LogP ≤ 5	15.50
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': 'Aliphatic_long_chain', '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 [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

The IUPAC name of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) (CID 87822631) is [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane).

What is the SMILES notation for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

The canonical SMILES for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) is CCCCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.[CH2-]CCCC.[CH2-]CCCC.[Ni+2].

What is the InChIKey of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

The InChIKey is JUCJJLXUSUYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C5H11.Ni/c1-5-9-13-14-15-16-20-30-22-18-24-32(28-30)36-34(26-12-8-4)33(25-11-7-3)35(38(36)37)31-23-17-21-29(27-31)19-10-6-2;2*1-3-5-4-2;/h17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3;2*1,3-5H2,2H3;/q;2*-1;+2.

What are the key properties of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) has a molecular weight of 713.80 g/mol, XLogP of 15.50, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) is sourced from PubChem (CID 87822631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).