5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

C57H64N8+4 — CID 136722392

About 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (PubChem CID 136722392) has the molecular formula C57H64N8+4 and a molecular weight of 861.20 g/mol. Its IUPAC name is 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• PubChem CID: 136722392
• Molecular Formula: C57H64N8+4
• Molecular Weight: 861.20 g/mol
• Exact Mass: 860.52
• IUPAC Name: 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• SMILES: CCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C57H63N8/c1-5-6-7-8-9-10-11-12-13-14-15-16-33-65-40-31-45(32-41-65)57-52-23-21-50(60-52)55(43-27-36-63(3)37-28-43)48-19-17-46(58-48)54(42-25-34-62(2)35-26-42)47-18-20-49(59-47)56(51-22-24-53(57)61-51)44-29-38-64(4)39-30-44/h17-32,34-41H,5-16,33H2,1-4H3,(H,58,59,60,61)/q+3/p+1/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-
• InChIKey: WIDHARKSGOQYAH-RXISYZRNSA-O
• XLogP: 11.79
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.20
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The IUPAC name of 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (CID 136722392) is 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

What is the SMILES notation for 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The canonical SMILES for 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is CCCCCCCCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.

What is the InChIKey of 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The InChIKey is WIDHARKSGOQYAH-RXISYZRNSA-O. The full InChI is InChI=1S/C57H63N8/c1-5-6-7-8-9-10-11-12-13-14-15-16-33-65-40-31-45(32-41-65)57-52-23-21-50(60-52)55(43-27-36-63(3)37-28-43)48-19-17-46(58-48)54(42-25-34-62(2)35-26-42)47-18-20-49(59-47)56(51-22-24-53(57)61-51)44-29-38-64(4)39-30-44/h17-32,34-41H,5-16,33H2,1-4H3,(H,58,59,60,61)/q+3/p+1/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-.

What are the key properties of 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin has a molecular weight of 861.20 g/mol, XLogP of 11.79, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 136722392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).