[2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)

C77H136N2Ni — CID 87818638

About [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)

[2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) (PubChem CID 87818638) has the molecular formula C77H136N2Ni and a molecular weight of 1148.64 g/mol. Its IUPAC name is [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+).

Molecular Properties

• Compound Name: [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
• PubChem CID: 87818638
• Molecular Formula: C77H136N2Ni
• Molecular Weight: 1148.64 g/mol
• Exact Mass: 1147.01
• IUPAC Name: [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
• SMILES: CCCCCCC1=C(c2ccc(CC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C33H46N2.2C22H45.Ni/c1-5-9-12-14-20-30-31(19-13-10-6-2)33(29-18-15-17-27(25-29)16-11-7-3)35(34)32(30)28-23-21-26(8-4)22-24-28;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;/h15,17-18,21-25H,5-14,16,19-20H2,1-4H3;2*1,3-22H2,2H3;/q;2*-1;+2
• InChIKey: XVKMEYOROFONBZ-UHFFFAOYSA-N
• XLogP: 27.59
• TPSA: 25.31 Ų
• Rotatable Bonds: 53
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.64
LogP ≤ 5	27.59
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 [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

The IUPAC name of [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) (CID 87818638) is [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+).

What is the SMILES notation for [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

The canonical SMILES for [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) is CCCCCCC1=C(c2ccc(CC)cc2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

The InChIKey is XVKMEYOROFONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2.2C22H45.Ni/c1-5-9-12-14-20-30-31(19-13-10-6-2)33(29-18-15-17-27(25-29)16-11-7-3)35(34)32(30)28-23-21-26(8-4)22-24-28;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;/h15,17-18,21-25H,5-14,16,19-20H2,1-4H3;2*1,3-22H2,2H3;/q;2*-1;+2.

What are the key properties of [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

[2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) has a molecular weight of 1148.64 g/mol, XLogP of 27.59, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-butylphenyl)-5-(4-ethylphenyl)-4-hexyl-3-pentylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) is sourced from PubChem (CID 87818638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).