5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

C44H33F5N7+3 — CID 90896243

About 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 90896243) has the molecular formula C44H33F5N7+3 and a molecular weight of 754.79 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 90896243
• Molecular Formula: C44H33F5N7+3
• Molecular Weight: 754.79 g/mol
• Exact Mass: 754.27
• IUPAC Name: 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
• SMILES: C[n+]1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C44H31F5N7/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,(H2,50,51,52,53)/q+1/p+2
• InChIKey: VBBYYXGZMZMKGO-UHFFFAOYSA-P
• XLogP: 3.47
• TPSA: 74.80 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

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)-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 90896243) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is C[n+]1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1.

What is the InChIKey of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The InChIKey is VBBYYXGZMZMKGO-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H31F5N7/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,(H2,50,51,52,53)/q+1/p+2.

What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 754.79 g/mol, XLogP of 3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 0 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)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90896243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).