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

C44H26F10N6+2 — CID 91271367

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

5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91271367) has the molecular formula C44H26F10N6+2 and a molecular weight of 828.71 g/mol. Its IUPAC name is 5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 91271367
• Molecular Formula: C44H26F10N6+2
• Molecular Weight: 828.71 g/mol
• Exact Mass: 828.20
• IUPAC Name: 5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(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(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C44H24F10N6/c1-59-15-11-19(12-16-59)29-21-3-4-22(55-21)30(20-13-17-60(2)18-14-20)24-6-8-26(57-24)32(34-37(47)41(51)44(54)42(52)38(34)48)28-10-9-27(58-28)31(25-7-5-23(29)56-25)33-35(45)39(49)43(53)40(50)36(33)46/h3-18,55H,1-2H3,(H,56,57,58)/p+2
• InChIKey: FEFVBLMMARCOIG-UHFFFAOYSA-P
• XLogP: 5.34
• TPSA: 70.92 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.71
LogP ≤ 5	5.34
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-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 91271367) is 5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

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

The canonical SMILES for 5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(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(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.

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

The InChIKey is FEFVBLMMARCOIG-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H24F10N6/c1-59-15-11-19(12-16-59)29-21-3-4-22(55-21)30(20-13-17-60(2)18-14-20)24-6-8-26(57-24)32(34-37(47)41(51)44(54)42(52)38(34)48)28-10-9-27(58-28)31(25-7-5-23(29)56-25)33-35(45)39(49)43(53)40(50)36(33)46/h3-18,55H,1-2H3,(H,56,57,58)/p+2.

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

5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 828.71 g/mol, XLogP of 5.34, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91271367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).