[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel

C40H64N2NiO2 — CID 87820358

About [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel

[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel (PubChem CID 87820358) has the molecular formula C40H64N2NiO2 and a molecular weight of 663.66 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel.

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
• PubChem CID: 87820358
• Molecular Formula: C40H64N2NiO2
• Molecular Weight: 663.66 g/mol
• Exact Mass: 662.43
• IUPAC Name: [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
• SMILES: CCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1.CCO.CCO.[Ni]
• InChI: InChI=1S/C36H52N2.2C2H6O.Ni/c1-6-11-16-28-21-29(17-12-7-2)24-33(23-28)35-27-32(20-15-10-5)36(38(35)37)34-25-30(18-13-8-3)22-31(26-34)19-14-9-4;2*1-2-3;/h21-27H,6-20H2,1-5H3;2*3H,2H2,1H3
• InChIKey: HCTLYYOHIIABFI-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	11.04
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The IUPAC name of [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel (CID 87820358) is [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel.

What is the SMILES notation for [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The canonical SMILES for [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel is CCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1.CCO.CCO.[Ni].

What is the InChIKey of [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The InChIKey is HCTLYYOHIIABFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C2H6O.Ni/c1-6-11-16-28-21-29(17-12-7-2)24-33(23-28)35-27-32(20-15-10-5)36(38(35)37)34-25-30(18-13-8-3)22-31(26-34)19-14-9-4;2*1-2-3;/h21-27H,6-20H2,1-5H3;2*3H,2H2,1H3;.

What are the key properties of [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel has a molecular weight of 663.66 g/mol, XLogP of 11.04, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel is sourced from PubChem (CID 87820358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).