tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)

C60H39FeN12O9S3 — CID 173451966

IUPACtris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)
SMILESO=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.O=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.O=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.[Fe+3]
InChIInChI=1S/3C20H14N4O3S.Fe/c3*25-28(26,27)20-18-7-5-16(23-18)10-14-3-1-12(21-14)9-13-2-4-15(22-13)11-17-6-8-19(20)24-17;/h3*1-11,21-22H,(H,25,26,27);/q;;;+3/p-3/b3*12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+;
InChIKeyVLKTXILEROPKKG-WCGUCZACSA-K
MW1224.09 g/mol
LogP10.68
Rot. Bonds3

About tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)

tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+) (PubChem CID 173451966) has the molecular formula C60H39FeN12O9S3 and a molecular weight of 1224.09 g/mol. Its IUPAC name is tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+).

Molecular Properties

Compound Nametris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)
PubChem CID173451966
Molecular FormulaC60H39FeN12O9S3
Molecular Weight1224.09 g/mol
Exact Mass1223.15
IUPAC Nametris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)
SMILESO=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.O=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.O=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.[Fe+3]
InChIInChI=1S/3C20H14N4O3S.Fe/c3*25-28(26,27)20-18-7-5-16(23-18)10-14-3-1-12(21-14)9-13-2-4-15(22-13)11-17-6-8-19(20)24-17;/h3*1-11,21-22H,(H,25,26,27);/q;;;+3/p-3/b3*12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+;
InChIKeyVLKTXILEROPKKG-WCGUCZACSA-K
XLogP10.68
TPSA343.68 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001224.09
LogP ≤ 510.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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 tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)?
The IUPAC name of tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+) (CID 173451966) is tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+).
What is the SMILES notation for tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)?
The canonical SMILES for tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+) is O=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.O=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.O=S(=O)([O-])c1c2nc(cc3ccc(cc4ccc(cc5nc1C=C5)[nH]4)[nH]3)C=C2.[Fe+3].
What is the InChIKey of tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)?
The InChIKey is VLKTXILEROPKKG-WCGUCZACSA-K. The full InChI is InChI=1S/3C20H14N4O3S.Fe/c3*25-28(26,27)20-18-7-5-16(23-18)10-14-3-1-12(21-14)9-13-2-4-15(22-13)11-17-6-8-19(20)24-17;/h3*1-11,21-22H,(H,25,26,27);/q;;;+3/p-3/b3*12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+;.
What are the key properties of tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+)?
tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+) has a molecular weight of 1224.09 g/mol, XLogP of 10.68, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(23,24-dihydroporphyrin-5-sulfonate);iron(3+) is sourced from PubChem (CID 173451966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).