[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)

C98H178N2Ni — CID 87820670

About [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)

[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) (PubChem CID 87820670) has the molecular formula C98H178N2Ni and a molecular weight of 1443.21 g/mol. Its IUPAC name is [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
• PubChem CID: 87820670
• Molecular Formula: C98H178N2Ni
• Molecular Weight: 1443.21 g/mol
• Exact Mass: 1441.33
• IUPAC Name: [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
• SMILES: CCCCCCCCc1cc(CCCCCCCC)cc(C2=C(CCCCCC)C(CCCC)=C(c3cc(CCCCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C54H88N2.2C22H45.Ni/c1-7-13-19-24-26-30-35-47-40-48(36-31-27-25-20-14-8-2)44-50(43-47)54-52(38-32-23-17-11-5)51(37-18-12-6)53(56(54)55)49-41-45(33-28-21-15-9-3)39-46(42-49)34-29-22-16-10-4;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;/h39-44H,7-38H2,1-6H3;2*1,3-22H2,2H3;/q;2*-1;+2
• InChIKey: CEEZLTWKCQEPRV-UHFFFAOYSA-N
• XLogP: 35.35
• TPSA: 25.31 Ų
• Rotatable Bonds: 72
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1443.21
LogP ≤ 5	35.35
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-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

The IUPAC name of [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) (CID 87820670) is [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+).

What is the SMILES notation for [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

The canonical SMILES for [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) is CCCCCCCCc1cc(CCCCCCCC)cc(C2=C(CCCCCC)C(CCCC)=C(c3cc(CCCCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

The InChIKey is CEEZLTWKCQEPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2.2C22H45.Ni/c1-7-13-19-24-26-30-35-47-40-48(36-31-27-25-20-14-8-2)44-50(43-47)54-52(38-32-23-17-11-5)51(37-18-12-6)53(56(54)55)49-41-45(33-28-21-15-9-3)39-46(42-49)34-29-22-16-10-4;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;/h39-44H,7-38H2,1-6H3;2*1,3-22H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) has a molecular weight of 1443.21 g/mol, XLogP of 35.35, 72 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) is sourced from PubChem (CID 87820670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).