5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide

C59H68I4N8 — CID 155526145

IUPAC5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-]
InChIInChI=1S/C59H67N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-67-42-33-47(34-43-67)59-54-25-23-52(62-54)57(45-29-38-65(3)39-30-45)50-21-19-48(60-50)56(44-27-36-64(2)37-28-44)49-20-22-51(61-49)58(53-24-26-55(59)63-53)46-31-40-66(4)41-32-46;;;;/h19-34,36-43H,5-18,35H2,1-4H3,(H,60,61,62,63);4*1H/q+3;;;;/p-3/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;;;;
InChIKeyTZONMKXMKWDZGG-CMPFFCEKSA-K
MW1396.86 g/mol
LogP0.58
Rot. Bonds19

About 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide

5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide (PubChem CID 155526145) has the molecular formula C59H68I4N8 and a molecular weight of 1396.86 g/mol. Its IUPAC name is 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide.

Molecular Properties

Compound Name5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
PubChem CID155526145
Molecular FormulaC59H68I4N8
Molecular Weight1396.86 g/mol
Exact Mass1396.17
IUPAC Name5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-]
InChIInChI=1S/C59H67N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-67-42-33-47(34-43-67)59-54-25-23-52(62-54)57(45-29-38-65(3)39-30-45)50-21-19-48(60-50)56(44-27-36-64(2)37-28-44)49-20-22-51(61-49)58(53-24-26-55(59)63-53)46-31-40-66(4)41-32-46;;;;/h19-34,36-43H,5-18,35H2,1-4H3,(H,60,61,62,63);4*1H/q+3;;;;/p-3/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;;;;
InChIKeyTZONMKXMKWDZGG-CMPFFCEKSA-K
XLogP0.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001396.86
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The IUPAC name of 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide (CID 155526145) is 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide.
What is the SMILES notation for 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The canonical SMILES for 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide is CCCCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-].
What is the InChIKey of 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The InChIKey is TZONMKXMKWDZGG-CMPFFCEKSA-K. The full InChI is InChI=1S/C59H67N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-67-42-33-47(34-43-67)59-54-25-23-52(62-54)57(45-29-38-65(3)39-30-45)50-21-19-48(60-50)56(44-27-36-64(2)37-28-44)49-20-22-51(61-49)58(53-24-26-55(59)63-53)46-31-40-66(4)41-32-46;;;;/h19-34,36-43H,5-18,35H2,1-4H3,(H,60,61,62,63);4*1H/q+3;;;;/p-3/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;;;;.
What are the key properties of 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide has a molecular weight of 1396.86 g/mol, XLogP of 0.58, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide is sourced from PubChem (CID 155526145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).