5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

C60H46N8+4 — CID 135936226

About 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 135936226) has the molecular formula C60H46N8+4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• PubChem CID: 135936226
• Molecular Formula: C60H46N8+4
• Molecular Weight: 879.08 g/mol
• Exact Mass: 878.38
• IUPAC Name: 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C60H45N8/c1-65-28-22-40(23-29-65)57-47-14-16-49(61-47)58(41-24-30-66(2)31-25-41)51-18-20-53(63-51)60(54-21-19-52(64-54)59(50-17-15-48(57)62-50)42-26-32-67(3)33-27-42)44-34-43(35-68(4)36-44)45-12-10-39-9-8-37-6-5-7-38-11-13-46(45)56(39)55(37)38/h5-36H,1-4H3,(H,61,62,63,64)/q+3/p+1/b57-47-,57-48-,58-49-,58-51-,59-50-,59-52-,60-53-,60-54-
• InChIKey: KICFGWGXMAKFFW-HHJDUUKYSA-O
• XLogP: 11.19
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.08
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The IUPAC name of 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 135936226) is 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The canonical SMILES for 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The InChIKey is KICFGWGXMAKFFW-HHJDUUKYSA-O. The full InChI is InChI=1S/C60H45N8/c1-65-28-22-40(23-29-65)57-47-14-16-49(61-47)58(41-24-30-66(2)31-25-41)51-18-20-53(63-51)60(54-21-19-52(64-54)59(50-17-15-48(57)62-50)42-26-32-67(3)33-27-42)44-34-43(35-68(4)36-44)45-12-10-39-9-8-37-6-5-7-38-11-13-46(45)56(39)55(37)38/h5-36H,1-4H3,(H,61,62,63,64)/q+3/p+1/b57-47-,57-48-,58-49-,58-51-,59-50-,59-52-,60-53-,60-54-.

What are the key properties of 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 879.08 g/mol, XLogP of 11.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135936226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).