iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride

C44H11Cl2F20FeN4 — CID 173084428

About iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride

iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride (PubChem CID 173084428) has the molecular formula C44H11Cl2F20FeN4 and a molecular weight of 1102.31 g/mol. Its IUPAC name is iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride.

Molecular Properties

• Compound Name: iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
• PubChem CID: 173084428
• Molecular Formula: C44H11Cl2F20FeN4
• Molecular Weight: 1102.31 g/mol
• Exact Mass: 1100.94
• IUPAC Name: iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
• SMILES: Fc1[c-]c(F)c(F)c(F)c1F.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(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F.[Cl-].[Cl-].[Fe+3]
• InChI: InChI=1S/C38H11F15N4.C6F5.2ClH.Fe/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44;7-2-1-3(8)5(10)6(11)4(2)9;;;/h1-9,54,57H;;2*1H;/q;-1;;;+3/p-2/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+
• InChIKey: AYJFVPQUJXWJFY-OIMISROASA-L
• XLogP: 7.93
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.31
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

The IUPAC name of iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride (CID 173084428) is iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride.

What is the SMILES notation for iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

The canonical SMILES for iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride is Fc1[c-]c(F)c(F)c(F)c1F.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(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F.[Cl-].[Cl-].[Fe+3].

What is the InChIKey of iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

The InChIKey is AYJFVPQUJXWJFY-OIMISROASA-L. The full InChI is InChI=1S/C38H11F15N4.C6F5.2ClH.Fe/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44;7-2-1-3(8)5(10)6(11)4(2)9;;;/h1-9,54,57H;;2*1H;/q;-1;;;+3/p-2/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+;;;;.

What are the key properties of iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride?

iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride has a molecular weight of 1102.31 g/mol, XLogP of 7.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride is sourced from PubChem (CID 173084428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).