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

C48H46N8+4 — CID 135415934

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

5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin (PubChem CID 135415934) has the molecular formula C48H46N8+4 and a molecular weight of 734.95 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin
• PubChem CID: 135415934
• Molecular Formula: C48H46N8+4
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.38
• IUPAC Name: 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin
• SMILES: CC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC)c3ccc([nH]3)c(-c3cccc[n+]3CC)c3nc(c(-c4cccc[n+]4CC)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C48H45N8/c1-5-53-29-13-9-17-41(53)45-33-21-23-35(49-33)46(42-18-10-14-30-54(42)6-2)37-25-27-39(51-37)48(44-20-12-16-32-56(44)8-4)40-28-26-38(52-40)47(36-24-22-34(45)50-36)43-19-11-15-31-55(43)7-3/h9-32H,5-8H2,1-4H3,(H,49,50,51,52)/q+3/p+1/b45-33+,45-34+,46-35+,46-37+,47-36+,47-38+,48-39+,48-40+
• InChIKey: VISGTQUNEUWKFP-KOMVAUQLSA-O
• XLogP: 8.55
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	8.55
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-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin (CID 135415934) is 5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin.

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

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

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

The InChIKey is VISGTQUNEUWKFP-KOMVAUQLSA-O. The full InChI is InChI=1S/C48H45N8/c1-5-53-29-13-9-17-41(53)45-33-21-23-35(49-33)46(42-18-10-14-30-54(42)6-2)37-25-27-39(51-37)48(44-20-12-16-32-56(44)8-4)40-28-26-38(52-40)47(36-24-22-34(45)50-36)43-19-11-15-31-55(43)7-3/h9-32H,5-8H2,1-4H3,(H,49,50,51,52)/q+3/p+1/b45-33+,45-34+,46-35+,46-37+,47-36+,47-38+,48-39+,48-40+.

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

5,10,15,20-tetrakis(1-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin has a molecular weight of 734.95 g/mol, XLogP of 8.55, 8 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-ethylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135415934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).