4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid

C68H46N4O12S4 — CID 177413209

About 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid

4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid (PubChem CID 177413209) has the molecular formula C68H46N4O12S4 and a molecular weight of 1239.40 g/mol. Its IUPAC name is 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
• PubChem CID: 177413209
• Molecular Formula: C68H46N4O12S4
• Molecular Weight: 1239.40 g/mol
• Exact Mass: 1238.20
• IUPAC Name: 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(-c2ccc(-c3c4nc(c(-c5ccc(-c6ccc(S(=O)(=O)O)cc6)cc5)c5ccc([nH]5)c(-c5ccc(-c6ccc(S(=O)(=O)O)cc6)cc5)c5nc(c(-c6ccc(-c7ccc(S(=O)(=O)O)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
• InChI: InChI=1S/C68H46N4O12S4/c73-85(74,75)53-25-17-45(18-26-53)41-1-9-49(10-2-41)65-57-33-35-59(69-57)66(50-11-3-42(4-12-50)46-19-27-54(28-20-46)86(76,77)78)61-37-39-63(71-61)68(52-15-7-44(8-16-52)48-23-31-56(32-24-48)88(82,83)84)64-40-38-62(72-64)67(60-36-34-58(65)70-60)51-13-5-43(6-14-51)47-21-29-55(30-22-47)87(79,80)81/h1-40,69,72H,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
• InChIKey: YVPYRSZCFCZJGM-ZOUHOBQGSA-N
• XLogP: 14.98
• TPSA: 274.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.40
LogP ≤ 5	14.98
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 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid?

The IUPAC name of 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid (CID 177413209) is 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid.

What is the SMILES notation for 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid?

The canonical SMILES for 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccc(-c3c4nc(c(-c5ccc(-c6ccc(S(=O)(=O)O)cc6)cc5)c5ccc([nH]5)c(-c5ccc(-c6ccc(S(=O)(=O)O)cc6)cc5)c5nc(c(-c6ccc(-c7ccc(S(=O)(=O)O)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.

What is the InChIKey of 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid?

The InChIKey is YVPYRSZCFCZJGM-ZOUHOBQGSA-N. The full InChI is InChI=1S/C68H46N4O12S4/c73-85(74,75)53-25-17-45(18-26-53)41-1-9-49(10-2-41)65-57-33-35-59(69-57)66(50-11-3-42(4-12-50)46-19-27-54(28-20-46)86(76,77)78)61-37-39-63(71-61)68(52-15-7-44(8-16-52)48-23-31-56(32-24-48)88(82,83)84)64-40-38-62(72-64)67(60-36-34-58(65)70-60)51-13-5-43(6-14-51)47-21-29-55(30-22-47)87(79,80)81/h1-40,69,72H,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.

What are the key properties of 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid?

4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid has a molecular weight of 1239.40 g/mol, XLogP of 14.98, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 177413209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).