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

C61H72I4N8 — CID 155566851

IUPAC5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
SMILESCCCCCCCCCCCCCCCCCC[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/C61H71N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-69-44-35-49(36-45-69)61-56-27-25-54(64-56)59(47-31-40-67(3)41-32-47)52-23-21-50(62-52)58(46-29-38-66(2)39-30-46)51-22-24-53(63-51)60(55-26-28-57(61)65-55)48-33-42-68(4)43-34-48;;;;/h21-36,38-45H,5-20,37H2,1-4H3,(H,62,63,64,65);4*1H/q+3;;;;/p-3/b58-50-,58-51-,59-52-,59-54-,60-53-,60-55-,61-56-,61-57-;;;;
InChIKeyKEVYSYMOGQACHH-QEWBMAJUSA-K
MW1424.92 g/mol
LogP1.36
Rot. Bonds21

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

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide (PubChem CID 155566851) has the molecular formula C61H72I4N8 and a molecular weight of 1424.92 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide.

Molecular Properties

Compound Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
PubChem CID155566851
Molecular FormulaC61H72I4N8
Molecular Weight1424.92 g/mol
Exact Mass1424.21
IUPAC Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
SMILESCCCCCCCCCCCCCCCCCC[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/C61H71N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-69-44-35-49(36-45-69)61-56-27-25-54(64-56)59(47-31-40-67(3)41-32-47)52-23-21-50(62-52)58(46-29-38-66(2)39-30-46)51-22-24-53(63-51)60(55-26-28-57(61)65-55)48-33-42-68(4)43-34-48;;;;/h21-36,38-45H,5-20,37H2,1-4H3,(H,62,63,64,65);4*1H/q+3;;;;/p-3/b58-50-,58-51-,59-52-,59-54-,60-53-,60-55-,61-56-,61-57-;;;;
InChIKeyKEVYSYMOGQACHH-QEWBMAJUSA-K
XLogP1.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001424.92
LogP ≤ 51.36
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 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide (CID 155566851) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide.
What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide is CCCCCCCCCCCCCCCCCC[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 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The InChIKey is KEVYSYMOGQACHH-QEWBMAJUSA-K. The full InChI is InChI=1S/C61H71N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-69-44-35-49(36-45-69)61-56-27-25-54(64-56)59(47-31-40-67(3)41-32-47)52-23-21-50(62-52)58(46-29-38-66(2)39-30-46)51-22-24-53(63-51)60(55-26-28-57(61)65-55)48-33-42-68(4)43-34-48;;;;/h21-36,38-45H,5-20,37H2,1-4H3,(H,62,63,64,65);4*1H/q+3;;;;/p-3/b58-50-,58-51-,59-52-,59-54-,60-53-,60-55-,61-56-,61-57-;;;;.
What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide has a molecular weight of 1424.92 g/mol, XLogP of 1.36, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide is sourced from PubChem (CID 155566851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).