5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid

C36H22N4O12S8 — CID 136698445

About 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid

5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid (PubChem CID 136698445) has the molecular formula C36H22N4O12S8 and a molecular weight of 959.12 g/mol. Its IUPAC name is 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
• PubChem CID: 136698445
• Molecular Formula: C36H22N4O12S8
• Molecular Weight: 959.12 g/mol
• Exact Mass: 957.90
• IUPAC Name: 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
• SMILES: O=S(=O)(O)c1csc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)s4)c4ccc([nH]4)c(-c4cc(S(=O)(=O)O)cs4)c4nc(c(-c5ccc(S(=O)(=O)O)s5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C36H22N4O12S8/c41-57(42,43)17-13-29(53-15-17)35-23-5-1-19(37-23)33(27-9-11-31(55-27)59(47,48)49)20-2-6-25(38-20)36(30-14-18(16-54-30)58(44,45)46)26-8-4-22(40-26)34(21-3-7-24(35)39-21)28-10-12-32(56-28)60(50,51)52/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-19+,33-20+,34-21+,34-22+,35-23+,35-24+,36-25+,36-26+
• InChIKey: WOCRJSQLRUODFM-YBNXDLNRSA-N
• XLogP: 8.56
• TPSA: 274.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?

The IUPAC name of 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid (CID 136698445) is 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid.

What is the SMILES notation for 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?

The canonical SMILES for 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid is O=S(=O)(O)c1csc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)s4)c4ccc([nH]4)c(-c4cc(S(=O)(=O)O)cs4)c4nc(c(-c5ccc(S(=O)(=O)O)s5)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?

The InChIKey is WOCRJSQLRUODFM-YBNXDLNRSA-N. The full InChI is InChI=1S/C36H22N4O12S8/c41-57(42,43)17-13-29(53-15-17)35-23-5-1-19(37-23)33(27-9-11-31(55-27)59(47,48)49)20-2-6-25(38-20)36(30-14-18(16-54-30)58(44,45)46)26-8-4-22(40-26)34(21-3-7-24(35)39-21)28-10-12-32(56-28)60(50,51)52/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-19+,33-20+,34-21+,34-22+,35-23+,35-24+,36-25+,36-26+.

What are the key properties of 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?

5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid has a molecular weight of 959.12 g/mol, XLogP of 8.56, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid is sourced from PubChem (CID 136698445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).