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

C47H38N5+ — CID 135453156

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

5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 135453156) has the molecular formula C47H38N5+ and a molecular weight of 672.86 g/mol. Its IUPAC name is 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• PubChem CID: 135453156
• Molecular Formula: C47H38N5+
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.31
• IUPAC Name: 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• SMILES: Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C47H37N5/c1-29-5-11-32(12-6-29)44-36-17-19-38(48-36)45(33-13-7-30(2)8-14-33)40-21-23-42(50-40)47(35-25-27-52(4)28-26-35)43-24-22-41(51-43)46(39-20-18-37(44)49-39)34-15-9-31(3)10-16-34/h5-28H,1-4H3,(H,48,49,50,51)/p+1
• InChIKey: ZALHIVSNPXFIDV-UHFFFAOYSA-O
• XLogP: 11.07
• TPSA: 61.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	11.07
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 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 135453156) is 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

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

The canonical SMILES for 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

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

The InChIKey is ZALHIVSNPXFIDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H37N5/c1-29-5-11-32(12-6-29)44-36-17-19-38(48-36)45(33-13-7-30(2)8-14-33)40-21-23-42(50-40)47(35-25-27-52(4)28-26-35)43-24-22-41(51-43)46(39-20-18-37(44)49-39)34-15-9-31(3)10-16-34/h5-28H,1-4H3,(H,48,49,50,51)/p+1.

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

5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 672.86 g/mol, XLogP of 11.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135453156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).