5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

C72H94N8+4 — CID 10191876

About 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (PubChem CID 10191876) has the molecular formula C72H94N8+4 and a molecular weight of 1071.60 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• PubChem CID: 10191876
• Molecular Formula: C72H94N8+4
• Molecular Weight: 1071.60 g/mol
• Exact Mass: 1070.76
• IUPAC Name: 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• SMILES: CCCCCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCCCCCCC)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCCCCC)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCCCCC)cc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C72H93N8/c1-5-9-13-17-21-25-45-77-49-37-57(38-50-77)69-61-29-31-63(73-61)70(58-39-51-78(52-40-58)46-26-22-18-14-10-6-2)65-33-35-67(75-65)72(60-43-55-80(56-44-60)48-28-24-20-16-12-8-4)68-36-34-66(76-68)71(64-32-30-62(69)74-64)59-41-53-79(54-42-59)47-27-23-19-15-11-7-3/h29-44,49-56H,5-28,45-48H2,1-4H3,(H,73,74,75,76)/q+3/p+1/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
• InChIKey: WYFVRWAWMJQWBN-CIILXYKUSA-O
• XLogP: 17.92
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.60
LogP ≤ 5	17.92
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 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (CID 10191876) is 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

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

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

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

The InChIKey is WYFVRWAWMJQWBN-CIILXYKUSA-O. The full InChI is InChI=1S/C72H93N8/c1-5-9-13-17-21-25-45-77-49-37-57(38-50-77)69-61-29-31-63(73-61)70(58-39-51-78(52-40-58)46-26-22-18-14-10-6-2)65-33-35-67(75-65)72(60-43-55-80(56-44-60)48-28-24-20-16-12-8-4)68-36-34-66(76-68)71(64-32-30-62(69)74-64)59-41-53-79(54-42-59)47-27-23-19-15-11-7-3/h29-44,49-56H,5-28,45-48H2,1-4H3,(H,73,74,75,76)/q+3/p+1/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-.

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

5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin has a molecular weight of 1071.60 g/mol, XLogP of 17.92, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 10191876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).