iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate

C44H10F20FeN4O13S4 — CID 11051516

IUPACiron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate
SMILESO.O=S(=O)(O)C1=Cc2nc1c(-c1c(F)c(F)c(F)c(F)c1F)c1cc(S(=O)(=O)O)c([n-]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(S(=O)(=O)O)c([n-]3)c2-c2c(F)c(F)c(F)c(F)c2F)C(S(=O)(=O)O)=C1.[Fe+2]
InChIInChI=1S/C44H8F20N4O12S4.Fe.H2O/c45-21-17(22(46)30(54)37(61)29(21)53)13-5-1-9(81(69,70)71)41(65-5)14(18-23(47)31(55)38(62)32(56)24(18)48)6-2-11(83(75,76)77)43(67-6)16(20-27(51)35(59)40(64)36(60)28(20)52)8-4-12(84(78,79)80)44(68-8)15(7-3-10(42(13)66-7)82(72,73)74)19-25(49)33(57)39(63)34(58)26(19)50;;/h1-4H,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;1H2/q-2;+2;/b13-5-,14-6-,15-7-,16-8-,41-14+,42-13+,43-16+,44-15+;;
InChIKeyLYKDWACHPKPNEY-UPKPRIHISA-N
MW1366.65 g/mol
LogP9.46
Rot. Bonds8

About iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate

iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate (PubChem CID 11051516) has the molecular formula C44H10F20FeN4O13S4 and a molecular weight of 1366.65 g/mol. Its IUPAC name is iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate.

Molecular Properties

Compound Nameiron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate
PubChem CID11051516
Molecular FormulaC44H10F20FeN4O13S4
Molecular Weight1366.65 g/mol
Exact Mass1365.82
IUPAC Nameiron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate
SMILESO.O=S(=O)(O)C1=Cc2nc1c(-c1c(F)c(F)c(F)c(F)c1F)c1cc(S(=O)(=O)O)c([n-]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(S(=O)(=O)O)c([n-]3)c2-c2c(F)c(F)c(F)c(F)c2F)C(S(=O)(=O)O)=C1.[Fe+2]
InChIInChI=1S/C44H8F20N4O12S4.Fe.H2O/c45-21-17(22(46)30(54)37(61)29(21)53)13-5-1-9(81(69,70)71)41(65-5)14(18-23(47)31(55)38(62)32(56)24(18)48)6-2-11(83(75,76)77)43(67-6)16(20-27(51)35(59)40(64)36(60)28(20)52)8-4-12(84(78,79)80)44(68-8)15(7-3-10(42(13)66-7)82(72,73)74)19-25(49)33(57)39(63)34(58)26(19)50;;/h1-4H,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;1H2/q-2;+2;/b13-5-,14-6-,15-7-,16-8-,41-14+,42-13+,43-16+,44-15+;;
InChIKeyLYKDWACHPKPNEY-UPKPRIHISA-N
XLogP9.46
TPSA302.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.65
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate?
The IUPAC name of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate (CID 11051516) is iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate.
What is the SMILES notation for iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate?
The canonical SMILES for iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate is O.O=S(=O)(O)C1=Cc2nc1c(-c1c(F)c(F)c(F)c(F)c1F)c1cc(S(=O)(=O)O)c([n-]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(S(=O)(=O)O)c([n-]3)c2-c2c(F)c(F)c(F)c(F)c2F)C(S(=O)(=O)O)=C1.[Fe+2].
What is the InChIKey of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate?
The InChIKey is LYKDWACHPKPNEY-UPKPRIHISA-N. The full InChI is InChI=1S/C44H8F20N4O12S4.Fe.H2O/c45-21-17(22(46)30(54)37(61)29(21)53)13-5-1-9(81(69,70)71)41(65-5)14(18-23(47)31(55)38(62)32(56)24(18)48)6-2-11(83(75,76)77)43(67-6)16(20-27(51)35(59)40(64)36(60)28(20)52)8-4-12(84(78,79)80)44(68-8)15(7-3-10(42(13)66-7)82(72,73)74)19-25(49)33(57)39(63)34(58)26(19)50;;/h1-4H,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;1H2/q-2;+2;/b13-5-,14-6-,15-7-,16-8-,41-14+,42-13+,43-16+,44-15+;;.
What are the key properties of iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate?
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate has a molecular weight of 1366.65 g/mol, XLogP of 9.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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)porphyrin-22,24-diide-2,7,12,17-tetrasulfonic acid;hydrate is sourced from PubChem (CID 11051516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).