5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin

C64H70N8+4 — CID 135837153

About 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin (PubChem CID 135837153) has the molecular formula C64H70N8+4 and a molecular weight of 951.32 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin
• PubChem CID: 135837153
• Molecular Formula: C64H70N8+4
• Molecular Weight: 951.32 g/mol
• Exact Mass: 950.57
• IUPAC Name: 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin
• SMILES: C=CCCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCCC=C)c4)c4nc(c(-c5ccc[n+](CCCCC=C)c5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C64H70N8/c1-5-9-13-17-37-69-41-21-25-49(45-69)61-53-29-31-55(65-53)62(50-26-22-42-70(46-50)38-18-14-10-6-2)57-33-35-59(67-57)64(52-28-24-44-72(48-52)40-20-16-12-8-4)60-36-34-58(68-60)63(56-32-30-54(61)66-56)51-27-23-43-71(47-51)39-19-15-11-7-3/h5-8,21-36,41-48,65,68H,1-4,9-20,37-40H2/q+4/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
• InChIKey: BNPMMXWPPODDTO-WJVFOVLXSA-N
• XLogP: 13.90
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.32
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin (CID 135837153) is 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin is C=CCCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCCC=C)c4)c4nc(c(-c5ccc[n+](CCCCC=C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin?

The InChIKey is BNPMMXWPPODDTO-WJVFOVLXSA-N. The full InChI is InChI=1S/C64H70N8/c1-5-9-13-17-37-69-41-21-25-49(45-69)61-53-29-31-55(65-53)62(50-26-22-42-70(46-50)38-18-14-10-6-2)57-33-35-59(67-57)64(52-28-24-44-72(48-52)40-20-16-12-8-4)60-36-34-58(68-60)63(56-32-30-54(61)66-56)51-27-23-43-71(47-51)39-19-15-11-7-3/h5-8,21-36,41-48,65,68H,1-4,9-20,37-40H2/q+4/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.

What are the key properties of 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin has a molecular weight of 951.32 g/mol, XLogP of 13.90, 24 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-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135837153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).