5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin

C72H93N8+3 — CID 11973678

About 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin

5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin (PubChem CID 11973678) has the molecular formula C72H93N8+3 and a molecular weight of 1070.59 g/mol. Its IUPAC name is 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin
• PubChem CID: 11973678
• Molecular Formula: C72H93N8+3
• Molecular Weight: 1070.59 g/mol
• Exact Mass: 1069.75
• IUPAC Name: 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin
• SMILES: CCCCCCCCN1C=CC=CC1=C1C2=N/C(=C(/c3cccc[n+]3CCCCCCCC)C3=N/C(=C(/c4cccc[n+]4CCCCCCCC)C4=N/C(=C(/c5cccc[n+]5CCCCCCCC)c5ccc1[nH]5)C=C4)C=C3)C=C2
• InChI: InChI=1S/C72H93N8/c1-5-9-13-17-21-29-49-77-53-33-25-37-65(77)69-57-41-43-59(73-57)70(66-38-26-34-54-78(66)50-30-22-18-14-10-6-2)61-45-47-63(75-61)72(68-40-28-36-56-80(68)52-32-24-20-16-12-8-4)64-48-46-62(76-64)71(60-44-42-58(69)74-60)67-39-27-35-55-79(67)51-31-23-19-15-11-7-3/h25-28,33-48,53-56,73H,5-24,29-32,49-52H2,1-4H3/q+3
• InChIKey: LUAWOXGWBXFNHY-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 67.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.59
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin?

The IUPAC name of 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin (CID 11973678) is 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin.

What is the SMILES notation for 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin?

The canonical SMILES for 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin is CCCCCCCCN1C=CC=CC1=C1C2=N/C(=C(/c3cccc[n+]3CCCCCCCC)C3=N/C(=C(/c4cccc[n+]4CCCCCCCC)C4=N/C(=C(/c5cccc[n+]5CCCCCCCC)c5ccc1[nH]5)C=C4)C=C3)C=C2.

What is the InChIKey of 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin?

The InChIKey is LUAWOXGWBXFNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H93N8/c1-5-9-13-17-21-29-49-77-53-33-25-37-65(77)69-57-41-43-59(73-57)70(66-38-26-34-54-78(66)50-30-22-18-14-10-6-2)61-45-47-63(75-61)72(68-40-28-36-56-80(68)52-32-24-20-16-12-8-4)64-48-46-62(76-64)71(60-44-42-58(69)74-60)67-39-27-35-55-79(67)51-31-23-19-15-11-7-3/h25-28,33-48,53-56,73H,5-24,29-32,49-52H2,1-4H3/q+3.

What are the key properties of 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin?

5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin has a molecular weight of 1070.59 g/mol, XLogP of 17.04, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(1-octylpyridin-1-ium-2-yl)-20-(1-octyl-2-pyridinylidene)-21H-porphyrin is sourced from PubChem (CID 11973678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).