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

C44H32Cl2N8O4 — CID 135474876

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

5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride (PubChem CID 135474876) has the molecular formula C44H32Cl2N8O4 and a molecular weight of 807.70 g/mol. Its IUPAC name is 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride.

Molecular Properties

• Compound Name: 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
• PubChem CID: 135474876
• Molecular Formula: C44H32Cl2N8O4
• Molecular Weight: 807.70 g/mol
• Exact Mass: 806.19
• IUPAC Name: 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C44H31N8O4.2ClH/c1-49-23-19-29(20-24-49)43-37-15-13-35(46-37)41(27-3-7-31(8-4-27)51(53)54)33-11-12-34(45-33)42(28-5-9-32(10-6-28)52(55)56)36-14-16-38(47-36)44(40-18-17-39(43)48-40)30-21-25-50(2)26-22-30;;/h3-26H,1-2H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
• InChIKey: YLIUAFSEDBDELX-GIAQKWRESA-M
• XLogP: 2.80
• TPSA: 151.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.70
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride (CID 135474876) is 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride.

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

The canonical SMILES for 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride is C[n+]1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].

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

The InChIKey is YLIUAFSEDBDELX-GIAQKWRESA-M. The full InChI is InChI=1S/C44H31N8O4.2ClH/c1-49-23-19-29(20-24-49)43-37-15-13-35(46-37)41(27-3-7-31(8-4-27)51(53)54)33-11-12-34(45-33)42(28-5-9-32(10-6-28)52(55)56)36-14-16-38(47-36)44(40-18-17-39(43)48-40)30-21-25-50(2)26-22-30;;/h3-26H,1-2H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;;.

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

5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride has a molecular weight of 807.70 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride is sourced from PubChem (CID 135474876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).