5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride

C59H50Cl4N8 — CID 135860237

About 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride

5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride (PubChem CID 135860237) has the molecular formula C59H50Cl4N8 and a molecular weight of 1012.92 g/mol. Its IUPAC name is 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride.

Molecular Properties

• Compound Name: 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride
• PubChem CID: 135860237
• Molecular Formula: C59H50Cl4N8
• Molecular Weight: 1012.92 g/mol
• Exact Mass: 1010.29
• IUPAC Name: 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C59H49N8.4ClH/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39;;;;/h7-36H,1-6H3,(H,60,61,62,63);4*1H/q+3;;;;/p-3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
• InChIKey: LJRSTLGLZWAKCT-CUEWGJKFSA-K
• XLogP: -1.39
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1012.92
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?

The IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride (CID 135860237) is 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride.

What is the SMILES notation for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?

The canonical SMILES for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?

The InChIKey is LJRSTLGLZWAKCT-CUEWGJKFSA-K. The full InChI is InChI=1S/C59H49N8.4ClH/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39;;;;/h7-36H,1-6H3,(H,60,61,62,63);4*1H/q+3;;;;/p-3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-;;;;.

What are the key properties of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride?

5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride has a molecular weight of 1012.92 g/mol, XLogP of -1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride is sourced from PubChem (CID 135860237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).