5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride

C52H42Cl4N8 — CID 135407668

About 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride

5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride (PubChem CID 135407668) has the molecular formula C52H42Cl4N8 and a molecular weight of 920.78 g/mol. Its IUPAC name is 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride.

Molecular Properties

• Compound Name: 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride
• PubChem CID: 135407668
• Molecular Formula: C52H42Cl4N8
• Molecular Weight: 920.78 g/mol
• Exact Mass: 918.23
• IUPAC Name: 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride
• SMILES: C[n+]1cccc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C52H42N8.4ClH/c1-57-25-9-13-35(29-57)49-39-17-21-43(53-39)51(37-27-33-11-5-7-15-47(33)59(3)31-37)45-23-19-41(55-45)50(36-14-10-26-58(2)30-36)42-20-24-46(56-42)52(44-22-18-40(49)54-44)38-28-34-12-6-8-16-48(34)60(4)32-38;;;;/h5-32,53,56H,1-4H3;4*1H/q+4;;;;/p-4/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-
• InChIKey: UMVVGEIMVZGRPG-XFFNIHBASA-J
• XLogP: -3.06
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	920.78
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride?

The IUPAC name of 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride (CID 135407668) is 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride.

What is the SMILES notation for 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride?

The canonical SMILES for 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride is C[n+]1cccc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride?

The InChIKey is UMVVGEIMVZGRPG-XFFNIHBASA-J. The full InChI is InChI=1S/C52H42N8.4ClH/c1-57-25-9-13-35(29-57)49-39-17-21-43(53-39)51(37-27-33-11-5-7-15-47(33)59(3)31-37)45-23-19-41(55-45)50(36-14-10-26-58(2)30-36)42-20-24-46(56-42)52(44-22-18-40(49)54-44)38-28-34-12-6-8-16-48(34)60(4)32-38;;;;/h5-32,53,56H,1-4H3;4*1H/q+4;;;;/p-4/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-;;;;.

What are the key properties of 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride?

5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride has a molecular weight of 920.78 g/mol, XLogP of -3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride is sourced from PubChem (CID 135407668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).