triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium

C92H134N8O4+4 — CID 137252824

About triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium

triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium (PubChem CID 137252824) has the molecular formula C92H134N8O4+4 and a molecular weight of 1416.14 g/mol. Its IUPAC name is triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium.

Molecular Properties

• Compound Name: triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
• PubChem CID: 137252824
• Molecular Formula: C92H134N8O4+4
• Molecular Weight: 1416.14 g/mol
• Exact Mass: 1415.05
• IUPAC Name: triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
• SMILES: CC[N+](CC)(CC)CCCCCCOc1cccc(-c2c3nc(c(-c4cccc(OCCCCCC[N+](CC)(CC)CC)c4)c4ccc([nH]4)c(-c4cccc(OCCCCCC[N+](CC)(CC)CC)c4)c4nc(c(-c5cccc(OCCCCCC[N+](CC)(CC)CC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C92H134N8O4/c1-13-97(14-2,15-3)61-33-25-29-37-65-101-77-49-41-45-73(69-77)89-81-53-55-83(93-81)90(74-46-42-50-78(70-74)102-66-38-30-26-34-62-98(16-4,17-5)18-6)85-57-59-87(95-85)92(76-48-44-52-80(72-76)104-68-40-32-28-36-64-100(22-10,23-11)24-12)88-60-58-86(96-88)91(84-56-54-82(89)94-84)75-47-43-51-79(71-75)103-67-39-31-27-35-63-99(19-7,20-8)21-9/h41-60,69-72,93,96H,13-40,61-68H2,1-12H3/q+4/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-
• InChIKey: HRDPTNSLJDPJCZ-FNNPUSOKSA-N
• XLogP: 22.59
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1416.14
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?

The IUPAC name of triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium (CID 137252824) is triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium.

What is the SMILES notation for triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?

The canonical SMILES for triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium is CC[N+](CC)(CC)CCCCCCOc1cccc(-c2c3nc(c(-c4cccc(OCCCCCC[N+](CC)(CC)CC)c4)c4ccc([nH]4)c(-c4cccc(OCCCCCC[N+](CC)(CC)CC)c4)c4nc(c(-c5cccc(OCCCCCC[N+](CC)(CC)CC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?

The InChIKey is HRDPTNSLJDPJCZ-FNNPUSOKSA-N. The full InChI is InChI=1S/C92H134N8O4/c1-13-97(14-2,15-3)61-33-25-29-37-65-101-77-49-41-45-73(69-77)89-81-53-55-83(93-81)90(74-46-42-50-78(70-74)102-66-38-30-26-34-62-98(16-4,17-5)18-6)85-57-59-87(95-85)92(76-48-44-52-80(72-76)104-68-40-32-28-36-64-100(22-10,23-11)24-12)88-60-58-86(96-88)91(84-56-54-82(89)94-84)75-47-43-51-79(71-75)103-67-39-31-27-35-63-99(19-7,20-8)21-9/h41-60,69-72,93,96H,13-40,61-68H2,1-12H3/q+4/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-.

What are the key properties of triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium?

triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium has a molecular weight of 1416.14 g/mol, XLogP of 22.59, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium is sourced from PubChem (CID 137252824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).