5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid

C26H18N4O12S4 — CID 173067936

About 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid

5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid (PubChem CID 173067936) has the molecular formula C26H18N4O12S4 and a molecular weight of 706.71 g/mol. Its IUPAC name is 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid.

Molecular Properties

• Compound Name: 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid
• PubChem CID: 173067936
• Molecular Formula: C26H18N4O12S4
• Molecular Weight: 706.71 g/mol
• Exact Mass: 705.98
• IUPAC Name: 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid
• SMILES: O=S(=O)(O)c1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)c(S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O
• InChI: InChI=1S/C26H18N4O12S4/c31-43(32,33)23-12-21(24(44(34,35)36)26(46(40,41)42)25(23)45(37,38)39)20-10-19-9-17-4-3-15(28-17)7-13-1-2-14(27-13)8-16-5-6-18(29-16)11-22(20)30-19/h1-12,28-29H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,22-11-
• InChIKey: JMVKRZTWZIDVEK-UDEDPYRFSA-N
• XLogP: 3.06
• TPSA: 274.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.71
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid?

The IUPAC name of 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid (CID 173067936) is 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid.

What is the SMILES notation for 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid?

The canonical SMILES for 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid is O=S(=O)(O)c1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)c(S(=O)(=O)O)c(S(=O)(=O)O)c1S(=O)(=O)O.

What is the InChIKey of 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid?

The InChIKey is JMVKRZTWZIDVEK-UDEDPYRFSA-N. The full InChI is InChI=1S/C26H18N4O12S4/c31-43(32,33)23-12-21(24(44(34,35)36)26(46(40,41)42)25(23)45(37,38)39)20-10-19-9-17-4-3-15(28-17)7-13-1-2-14(27-13)8-16-5-6-18(29-16)11-22(20)30-19/h1-12,28-29H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/b13-7-,14-8-,15-7-,16-8-,17-9-,18-11-,19-9-,22-11-.

What are the key properties of 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid?

5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid has a molecular weight of 706.71 g/mol, XLogP of 3.06, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(22,24-dihydroporphyrin-2-yl)benzene-1,2,3,4-tetrasulfonic acid is sourced from PubChem (CID 173067936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).