5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride

C44H43Cl5N8+4 — CID 173074153

About 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride

5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride (PubChem CID 173074153) has the molecular formula C44H43Cl5N8+4 and a molecular weight of 861.15 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride
• PubChem CID: 173074153
• Molecular Formula: C44H43Cl5N8+4
• Molecular Weight: 861.15 g/mol
• Exact Mass: 858.20
• IUPAC Name: 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride
• SMILES: C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3nc(c(-c4cccc[n+]4C)c4ccc1[nH]4)C=C3)C=C2.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C44H37N8.5ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;;/h5-28H,1-4H3,(H,45,46,47,48);5*1H/q+3;;;;;/p+1/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
• InChIKey: OLAVLLDNGZPAIO-IPSPVUIASA-O
• XLogP: 8.73
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.15
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride?

The IUPAC name of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride (CID 173074153) is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride.

What is the SMILES notation for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride?

The canonical SMILES for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride is C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3C)c3ccc([nH]3)c(-c3cccc[n+]3C)c3nc(c(-c4cccc[n+]4C)c4ccc1[nH]4)C=C3)C=C2.Cl.Cl.Cl.Cl.Cl.

What is the InChIKey of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride?

The InChIKey is OLAVLLDNGZPAIO-IPSPVUIASA-O. The full InChI is InChI=1S/C44H37N8.5ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;;/h5-28H,1-4H3,(H,45,46,47,48);5*1H/q+3;;;;;/p+1/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+;;;;;.

What are the key properties of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride?

5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride has a molecular weight of 861.15 g/mol, XLogP of 8.73, 4 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-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride is sourced from PubChem (CID 173074153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).