acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide

C76H72FeN8O16S4 — CID 11981135

IUPACacetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
SMILESCC(=O)O.CC(=O)O.C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Fe+2]
InChIInChI=1S/C44H36N8.4C7H8O3S.2C2H4O2.Fe/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2(3)4;/h5-28H,1-4H3;4*2-5H,1H3,(H,8,9,10);2*1H3,(H,3,4);/q+2;;;;;;;+2/p-4
InChIKeyOHPUXAQVVYCYDT-UHFFFAOYSA-J
MW1537.56 g/mol
LogP9.66
Rot. Bonds8

About acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide

acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide (PubChem CID 11981135) has the molecular formula C76H72FeN8O16S4 and a molecular weight of 1537.56 g/mol. Its IUPAC name is acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide.

Molecular Properties

Compound Nameacetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
PubChem CID11981135
Molecular FormulaC76H72FeN8O16S4
Molecular Weight1537.56 g/mol
Exact Mass1536.33
IUPAC Nameacetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
SMILESCC(=O)O.CC(=O)O.C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Fe+2]
InChIInChI=1S/C44H36N8.4C7H8O3S.2C2H4O2.Fe/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2(3)4;/h5-28H,1-4H3;4*2-5H,1H3,(H,8,9,10);2*1H3,(H,3,4);/q+2;;;;;;;+2/p-4
InChIKeyOHPUXAQVVYCYDT-UHFFFAOYSA-J
XLogP9.66
TPSA372.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.56
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
The IUPAC name of acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide (CID 11981135) is acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide.
What is the SMILES notation for acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
The canonical SMILES for acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide is CC(=O)O.CC(=O)O.C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Fe+2].
What is the InChIKey of acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
The InChIKey is OHPUXAQVVYCYDT-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H36N8.4C7H8O3S.2C2H4O2.Fe/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10;2*1-2(3)4;/h5-28H,1-4H3;4*2-5H,1H3,(H,8,9,10);2*1H3,(H,3,4);/q+2;;;;;;;+2/p-4.
What are the key properties of acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide?
acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide has a molecular weight of 1537.56 g/mol, XLogP of 9.66, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;iron(2+);tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide is sourced from PubChem (CID 11981135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).