8-phenylporphyrin-2,3,5,7-tetrasulfonic acid

C26H16N4O12S4 — CID 173209565

IUPAC8-phenylporphyrin-2,3,5,7-tetrasulfonic acid
SMILESO=S(=O)(O)C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/S(=O)(=O)O)C1=N2)C(S(=O)(=O)O)=C5S(=O)(=O)O)C=C4)C=C3
InChIInChI=1S/C26H16N4O12S4/c31-43(32,33)23-19-12-17-9-7-15(28-17)10-14-6-8-16(27-14)11-18-20(13-4-2-1-3-5-13)24(44(34,35)36)21(29-18)25(45(37,38)39)22(30-19)26(23)46(40,41)42/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,25-21+,25-22+
InChIKeyXNRATEFMVMJTPY-XOTZOJNVSA-N
MW704.70 g/mol
LogP1.97
Rot. Bonds5

About 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid

8-phenylporphyrin-2,3,5,7-tetrasulfonic acid (PubChem CID 173209565) has the molecular formula C26H16N4O12S4 and a molecular weight of 704.70 g/mol. Its IUPAC name is 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid.

Molecular Properties

Compound Name8-phenylporphyrin-2,3,5,7-tetrasulfonic acid
PubChem CID173209565
Molecular FormulaC26H16N4O12S4
Molecular Weight704.70 g/mol
Exact Mass703.96
IUPAC Name8-phenylporphyrin-2,3,5,7-tetrasulfonic acid
SMILESO=S(=O)(O)C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/S(=O)(=O)O)C1=N2)C(S(=O)(=O)O)=C5S(=O)(=O)O)C=C4)C=C3
InChIInChI=1S/C26H16N4O12S4/c31-43(32,33)23-19-12-17-9-7-15(28-17)10-14-6-8-16(27-14)11-18-20(13-4-2-1-3-5-13)24(44(34,35)36)21(29-18)25(45(37,38)39)22(30-19)26(23)46(40,41)42/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,25-21+,25-22+
InChIKeyXNRATEFMVMJTPY-XOTZOJNVSA-N
XLogP1.97
TPSA266.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid?
The IUPAC name of 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid (CID 173209565) is 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid.
What is the SMILES notation for 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid?
The canonical SMILES for 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid is O=S(=O)(O)C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/S(=O)(=O)O)C1=N2)C(S(=O)(=O)O)=C5S(=O)(=O)O)C=C4)C=C3.
What is the InChIKey of 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid?
The InChIKey is XNRATEFMVMJTPY-XOTZOJNVSA-N. The full InChI is InChI=1S/C26H16N4O12S4/c31-43(32,33)23-19-12-17-9-7-15(28-17)10-14-6-8-16(27-14)11-18-20(13-4-2-1-3-5-13)24(44(34,35)36)21(29-18)25(45(37,38)39)22(30-19)26(23)46(40,41)42/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,25-21+,25-22+.
What are the key properties of 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid?
8-phenylporphyrin-2,3,5,7-tetrasulfonic acid has a molecular weight of 704.70 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylporphyrin-2,3,5,7-tetrasulfonic acid is sourced from PubChem (CID 173209565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).