iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

C52H36FeN4O8 — CID 3915024

IUPACiron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C52H37N4O8.Fe/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;/h5-28H,1-4H3,(H-,53,54,55,56,57,58,59,60);/q-1;+2/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyGRMGJFFUKUGXBY-NHZJRHMYSA-M
MW900.72 g/mol
LogP9.73
Rot. Bonds8

About iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 3915024) has the molecular formula C52H36FeN4O8 and a molecular weight of 900.72 g/mol. Its IUPAC name is iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Nameiron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID3915024
Molecular FormulaC52H36FeN4O8
Molecular Weight900.72 g/mol
Exact Mass900.19
IUPAC Nameiron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C52H37N4O8.Fe/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;/h5-28H,1-4H3,(H-,53,54,55,56,57,58,59,60);/q-1;+2/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyGRMGJFFUKUGXBY-NHZJRHMYSA-M
XLogP9.73
TPSA159.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.72
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
copper 4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 166595058
manganese(3+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid;chloride
CID 16667712
zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 58019362
copper 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 4040225
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
CID 15884671
chlorocobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 155720992
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677

Frequently Asked Questions

What is the IUPAC name of iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 3915024) is iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2].
What is the InChIKey of iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is GRMGJFFUKUGXBY-NHZJRHMYSA-M. The full InChI is InChI=1S/C52H37N4O8.Fe/c1-61-49(57)33-13-5-29(6-14-33)45-37-21-23-39(53-37)46(30-7-15-34(16-8-30)50(58)62-2)41-25-27-43(55-41)48(32-11-19-36(20-12-32)52(60)64-4)44-28-26-42(56-44)47(40-24-22-38(45)54-40)31-9-17-35(18-10-31)51(59)63-3;/h5-28H,1-4H3,(H-,53,54,55,56,57,58,59,60);/q-1;+2/p-1/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.
What are the key properties of iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 900.72 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 3915024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).