5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin

C44H29N8O6+ — CID 155923984

About 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin

5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin (PubChem CID 155923984) has the molecular formula C44H29N8O6+ and a molecular weight of 765.77 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
• PubChem CID: 155923984
• Molecular Formula: C44H29N8O6+
• Molecular Weight: 765.77 g/mol
• Exact Mass: 765.22
• IUPAC Name: 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(-c5ccc([N+](=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C44H28N8O6/c1-49-24-22-29(23-25-49)44-39-20-18-37(47-39)42(27-4-10-31(11-5-27)51(55)56)35-16-14-33(45-35)41(26-2-8-30(9-3-26)50(53)54)34-15-17-36(46-34)43(38-19-21-40(44)48-38)28-6-12-32(13-7-28)52(57)58/h2-25H,1H3,(H,45,46,47,48)/p+1
• InChIKey: VLYNMMVYYPHKAN-UHFFFAOYSA-O
• XLogP: 9.87
• TPSA: 190.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.77
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin (CID 155923984) is 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin.

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

The canonical SMILES for 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(-c5ccc([N+](=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

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

The InChIKey is VLYNMMVYYPHKAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H28N8O6/c1-49-24-22-29(23-25-49)44-39-20-18-37(47-39)42(27-4-10-31(11-5-27)51(55)56)35-16-14-33(45-35)41(26-2-8-30(9-3-26)50(53)54)34-15-17-36(46-34)43(38-19-21-40(44)48-38)28-6-12-32(13-7-28)52(57)58/h2-25H,1H3,(H,45,46,47,48)/p+1.

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

5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin has a molecular weight of 765.77 g/mol, XLogP of 9.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 155923984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).