iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate

C48H24FeN4O8-3 — CID 139249654

IUPACiron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESO=C([O-])c1ccc(-c2c3nc(c(-c4ccc(C(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(C(=O)[O-])cc4)c4nc(c(-c5ccc(C(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+3]
InChIInChI=1S/C48H30N4O8.Fe/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+3/p-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyBFWJKRRMHJHTER-DAJBKUBHSA-H
MW840.59 g/mol
LogP4.03
Rot. Bonds8

About iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate

iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 139249654) has the molecular formula C48H24FeN4O8-3 and a molecular weight of 840.59 g/mol. Its IUPAC name is iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Nameiron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID139249654
Molecular FormulaC48H24FeN4O8-3
Molecular Weight840.59 g/mol
Exact Mass840.10
IUPAC Nameiron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESO=C([O-])c1ccc(-c2c3nc(c(-c4ccc(C(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(C(=O)[O-])cc4)c4nc(c(-c5ccc(C(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+3]
InChIInChI=1S/C48H30N4O8.Fe/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+3/p-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyBFWJKRRMHJHTER-DAJBKUBHSA-H
XLogP4.03
TPSA214.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 139249654) is iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate is O=C([O-])c1ccc(-c2c3nc(c(-c4ccc(C(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(C(=O)[O-])cc4)c4nc(c(-c5ccc(C(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+3].
What is the InChIKey of iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is BFWJKRRMHJHTER-DAJBKUBHSA-H. The full InChI is InChI=1S/C48H30N4O8.Fe/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+3/p-6/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate?
iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 840.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 139249654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).