[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide

C72H120N2 — CID 87822027

About [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide

[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87822027) has the molecular formula C72H120N2 and a molecular weight of 1013.77 g/mol. Its IUPAC name is [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87822027
• Molecular Formula: C72H120N2
• Molecular Weight: 1013.77 g/mol
• Exact Mass: 1012.95
• IUPAC Name: [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCCC)C=C(c2cccc(CCCCCCCCCCCCCCCCCCCCCCC)c2)[N+]1=[N-]
• InChI: InChI=1S/C72H120N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-59-67-60-54-55-63-70(67)72-69(61-51-9-6-3)65-71(74(72)73)68-62-56-58-66(64-68)57-52-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-8-5-2/h54-56,58,60,62-65H,4-47,49,51-53,57,59,61H2,1-3H3
• InChIKey: SXRZADAOTCRDPJ-UHFFFAOYSA-N
• XLogP: 24.75
• TPSA: 25.31 Ų
• Rotatable Bonds: 52
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.77
LogP ≤ 5	24.75
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87822027) is [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCCC)C=C(c2cccc(CCCCCCCCCCCCCCCCCCCCCCC)c2)[N+]1=[N-].

What is the InChIKey of [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is SXRZADAOTCRDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H120N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-59-67-60-54-55-63-70(67)72-69(61-51-9-6-3)65-71(74(72)73)68-62-56-58-66(64-68)57-52-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-8-5-2/h54-56,58,60,62-65H,4-47,49,51-53,57,59,61H2,1-3H3.

What are the key properties of [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1013.77 g/mol, XLogP of 24.75, 52 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87822027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).