iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride

C44H10Cl2F20FeN4 — CID 175795325

About iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride

iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride (PubChem CID 175795325) has the molecular formula C44H10Cl2F20FeN4 and a molecular weight of 1101.30 g/mol. Its IUPAC name is iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride.

Molecular Properties

• Compound Name: iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
• PubChem CID: 175795325
• Molecular Formula: C44H10Cl2F20FeN4
• Molecular Weight: 1101.30 g/mol
• Exact Mass: 1099.93
• IUPAC Name: iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
• SMILES: Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.[Cl-].[Cl-].[Fe+2]
• InChI: InChI=1S/C44H10F20N4.2ClH.Fe/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;;;/h1-8,65,68H;2*1H;/q;;;+2/p-2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+
• InChIKey: FCQQQEYLBIZTEC-XIHSPRSUSA-L
• XLogP: 8.11
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.30
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

The IUPAC name of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride (CID 175795325) is iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride.

What is the SMILES notation for iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

The canonical SMILES for iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.[Cl-].[Cl-].[Fe+2].

What is the InChIKey of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

The InChIKey is FCQQQEYLBIZTEC-XIHSPRSUSA-L. The full InChI is InChI=1S/C44H10F20N4.2ClH.Fe/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;;;/h1-8,65,68H;2*1H;/q;;;+2/p-2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;;;.

What are the key properties of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride has a molecular weight of 1101.30 g/mol, XLogP of 8.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride is sourced from PubChem (CID 175795325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).