5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

C44H31F5N7+3 — CID 135482049

About 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (PubChem CID 135482049) has the molecular formula C44H31F5N7+3 and a molecular weight of 752.77 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
• PubChem CID: 135482049
• Molecular Formula: C44H31F5N7+3
• Molecular Weight: 752.77 g/mol
• Exact Mass: 752.25
• IUPAC Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C44H30F5N7/c1-54-18-12-24(13-19-54)35-27-4-6-29(50-27)36(25-14-20-55(2)21-15-25)31-8-10-33(52-31)38(39-40(45)42(47)44(49)43(48)41(39)46)34-11-9-32(53-34)37(30-7-5-28(35)51-30)26-16-22-56(3)23-17-26/h4-23H,1-3H3,(H,50,51,52,53)/q+2/p+1/b35-27-,35-28-,36-29-,36-31-,37-30-,37-32-,38-33+,38-34+
• InChIKey: WQCWXMUXBMYORG-YVFGNCJRSA-O
• XLogP: 8.49
• TPSA: 69.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.77
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (CID 135482049) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

The InChIKey is WQCWXMUXBMYORG-YVFGNCJRSA-O. The full InChI is InChI=1S/C44H30F5N7/c1-54-18-12-24(13-19-54)35-27-4-6-29(50-27)36(25-14-20-55(2)21-15-25)31-8-10-33(52-31)38(39-40(45)42(47)44(49)43(48)41(39)46)34-11-9-32(53-34)37(30-7-5-28(35)51-30)26-16-22-56(3)23-17-26/h4-23H,1-3H3,(H,50,51,52,53)/q+2/p+1/b35-27-,35-28-,36-29-,36-31-,37-30-,37-32-,38-33+,38-34+.

What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin has a molecular weight of 752.77 g/mol, XLogP of 8.49, 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(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135482049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).