5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin

C58H46N6O+2 — CID 140635987

About 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin

5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin (PubChem CID 140635987) has the molecular formula C58H46N6O+2 and a molecular weight of 843.05 g/mol. Its IUPAC name is 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin
• PubChem CID: 140635987
• Molecular Formula: C58H46N6O+2
• Molecular Weight: 843.05 g/mol
• Exact Mass: 842.37
• IUPAC Name: 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin
• SMILES: CCC[n+]1ccc(-c2cc[n+](COc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2)cc1
• InChI: InChI=1S/C58H44N6O/c1-2-34-63-35-30-40(31-36-63)41-32-37-64(38-33-41)39-65-46-20-18-45(19-21-46)58-53-28-26-51(61-53)56(43-14-8-4-9-15-43)49-24-22-47(59-49)55(42-12-6-3-7-13-42)48-23-25-50(60-48)57(44-16-10-5-11-17-44)52-27-29-54(58)62-52/h3-33,35-38H,2,34,39H2,1H3/p+2/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
• InChIKey: URVUFNGIWKIKCV-MXRZNNOWSA-P
• XLogP: 13.01
• TPSA: 74.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin (CID 140635987) is 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin is CCC[n+]1ccc(-c2cc[n+](COc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2)cc1.

What is the InChIKey of 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin?

The InChIKey is URVUFNGIWKIKCV-MXRZNNOWSA-P. The full InChI is InChI=1S/C58H44N6O/c1-2-34-63-35-30-40(31-36-63)41-32-37-64(38-33-41)39-65-46-20-18-45(19-21-46)58-53-28-26-51(61-53)56(43-14-8-4-9-15-43)49-24-22-47(59-49)55(42-12-6-3-7-13-42)48-23-25-50(60-48)57(44-16-10-5-11-17-44)52-27-29-54(58)62-52/h3-33,35-38H,2,34,39H2,1H3/p+2/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-.

What are the key properties of 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin?

5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin has a molecular weight of 843.05 g/mol, XLogP of 13.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 140635987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).