2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron

C26H18FeN4O3S — CID 175585042

IUPAC2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron
SMILESO=S(=O)(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Fe]
InChIInChI=1S/C26H18N4O3S.Fe/c31-34(32,33)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22;/h1-15,28,30H,(H,31,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-;
InChIKeyIVQMCYXIGQMCLW-FKXAVMLUSA-N
MW522.37 g/mol
LogP5.57
Rot. Bonds2

About 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron

2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron (PubChem CID 175585042) has the molecular formula C26H18FeN4O3S and a molecular weight of 522.37 g/mol. Its IUPAC name is 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron.

Molecular Properties

Compound Name2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron
PubChem CID175585042
Molecular FormulaC26H18FeN4O3S
Molecular Weight522.37 g/mol
Exact Mass522.04
IUPAC Name2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron
SMILESO=S(=O)(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Fe]
InChIInChI=1S/C26H18N4O3S.Fe/c31-34(32,33)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22;/h1-15,28,30H,(H,31,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-;
InChIKeyIVQMCYXIGQMCLW-FKXAVMLUSA-N
XLogP5.57
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.37
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid
CID 19382115
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
CID 175295592
benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc
CID 88803007
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
2-(benzenesulfonyl)-21,22-dihydroporphyrin;manganese
CID 175023826
7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid
CID 88767727
CID 157119570
CID 157119570
3-(furan-2-yl)-21,24-dihydroporphyrin-5-sulfonic acid
CID 88761174
2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin
CID 70566297
azane;21,22-dihydroporphyrin;iron
CID 175545548
1-(21,22-dihydroporphyrin-2-yl)naphthalen-2-ol
CID 161017382
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854

Frequently Asked Questions

What is the IUPAC name of 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron?
The IUPAC name of 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron (CID 175585042) is 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron.
What is the SMILES notation for 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron?
The canonical SMILES for 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron is O=S(=O)(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Fe].
What is the InChIKey of 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron?
The InChIKey is IVQMCYXIGQMCLW-FKXAVMLUSA-N. The full InChI is InChI=1S/C26H18N4O3S.Fe/c31-34(32,33)26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22;/h1-15,28,30H,(H,31,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-;.
What are the key properties of 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron?
2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron has a molecular weight of 522.37 g/mol, XLogP of 5.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron is sourced from PubChem (CID 175585042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).