6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate

C92H94N8O8+4 — CID 102468181

About 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate

6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate (PubChem CID 102468181) has the molecular formula C92H94N8O8+4 and a molecular weight of 1439.81 g/mol. Its IUPAC name is 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 102468181
• Molecular Formula: C92H94N8O8+4
• Molecular Weight: 1439.81 g/mol
• Exact Mass: 1438.72
• IUPAC Name: 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate
• SMILES: O=C(OCCCCCC[n+]1ccccc1)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCCCCC[n+]5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCCCCC[n+]5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCCCCC[n+]5ccccc5)cc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C92H93N8O8/c101-89(105-65-25-5-1-13-53-97-57-17-9-18-58-97)73-37-29-69(30-38-73)85-77-45-47-79(93-77)86(70-31-39-74(40-32-70)90(102)106-66-26-6-2-14-54-98-59-19-10-20-60-98)81-49-51-83(95-81)88(72-35-43-76(44-36-72)92(104)108-68-28-8-4-16-56-100-63-23-12-24-64-100)84-52-50-82(96-84)87(80-48-46-78(85)94-80)71-33-41-75(42-34-71)91(103)107-67-27-7-3-15-55-99-61-21-11-22-62-99/h9-12,17-24,29-52,57-64H,1-8,13-16,25-28,53-56,65-68H2,(H-,93,94,95,96,101,102,103,104)/q+3/p+1/b85-77-,85-78-,86-79-,86-81-,87-80-,87-82-,88-83-,88-84-
• InChIKey: HDBIIGGSDDUTEM-NBDQVFEOSA-O
• XLogP: 18.14
• TPSA: 178.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.81
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate (CID 102468181) is 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate is O=C(OCCCCCC[n+]1ccccc1)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCCCCC[n+]5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCCCCC[n+]5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OCCCCCC[n+]5ccccc5)cc4)c4nc2C=C4)C=C3)cc1.

What is the InChIKey of 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?

The InChIKey is HDBIIGGSDDUTEM-NBDQVFEOSA-O. The full InChI is InChI=1S/C92H93N8O8/c101-89(105-65-25-5-1-13-53-97-57-17-9-18-58-97)73-37-29-69(30-38-73)85-77-45-47-79(93-77)86(70-31-39-74(40-32-70)90(102)106-66-26-6-2-14-54-98-59-19-10-20-60-98)81-49-51-83(95-81)88(72-35-43-76(44-36-72)92(104)108-68-28-8-4-16-56-100-63-23-12-24-64-100)84-52-50-82(96-84)87(80-48-46-78(85)94-80)71-33-41-75(42-34-71)91(103)107-67-27-7-3-15-55-99-61-21-11-22-62-99/h9-12,17-24,29-52,57-64H,1-8,13-16,25-28,53-56,65-68H2,(H-,93,94,95,96,101,102,103,104)/q+3/p+1/b85-77-,85-78-,86-79-,86-81-,87-80-,87-82-,88-83-,88-84-.

What are the key properties of 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate?

6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1439.81 g/mol, XLogP of 18.14, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 102468181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).