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

C55H60I4N8 — CID 155534134

IUPAC5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
SMILESCCCCCCCCCCCC[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/C55H59N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-31-63-38-29-43(30-39-63)55-50-21-19-48(58-50)53(41-25-34-61(3)35-26-41)46-17-15-44(56-46)52(40-23-32-60(2)33-24-40)45-16-18-47(57-45)54(49-20-22-51(55)59-49)42-27-36-62(4)37-28-42;;;;/h15-30,32-39H,5-14,31H2,1-4H3,(H,56,57,58,59);4*1H/q+3;;;;/p-3/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-;;;;
InChIKeyLQSGOIQUTHZAEV-MUPCCINTSA-K
MW1340.76 g/mol
LogP-0.98
Rot. Bonds15

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

5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide (PubChem CID 155534134) has the molecular formula C55H60I4N8 and a molecular weight of 1340.76 g/mol. Its IUPAC name is 5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide.

Molecular Properties

Compound Name5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
PubChem CID155534134
Molecular FormulaC55H60I4N8
Molecular Weight1340.76 g/mol
Exact Mass1340.11
IUPAC Name5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
SMILESCCCCCCCCCCCC[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/C55H59N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-31-63-38-29-43(30-39-63)55-50-21-19-48(58-50)53(41-25-34-61(3)35-26-41)46-17-15-44(56-46)52(40-23-32-60(2)33-24-40)45-16-18-47(57-45)54(49-20-22-51(55)59-49)42-27-36-62(4)37-28-42;;;;/h15-30,32-39H,5-14,31H2,1-4H3,(H,56,57,58,59);4*1H/q+3;;;;/p-3/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-;;;;
InChIKeyLQSGOIQUTHZAEV-MUPCCINTSA-K
XLogP-0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001340.76
LogP ≤ 5-0.98
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-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The IUPAC name of 5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide (CID 155534134) is 5-(1-dodecylpyridin-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-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The canonical SMILES for 5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide is CCCCCCCCCCCC[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-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
The InChIKey is LQSGOIQUTHZAEV-MUPCCINTSA-K. The full InChI is InChI=1S/C55H59N8.4HI/c1-5-6-7-8-9-10-11-12-13-14-31-63-38-29-43(30-39-63)55-50-21-19-48(58-50)53(41-25-34-61(3)35-26-41)46-17-15-44(56-46)52(40-23-32-60(2)33-24-40)45-16-18-47(57-45)54(49-20-22-51(55)59-49)42-27-36-62(4)37-28-42;;;;/h15-30,32-39H,5-14,31H2,1-4H3,(H,56,57,58,59);4*1H/q+3;;;;/p-3/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-;;;;.
What are the key properties of 5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide?
5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide has a molecular weight of 1340.76 g/mol, XLogP of -0.98, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide is sourced from PubChem (CID 155534134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).