4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid

C36H22N4O12S8 — CID 136791433

IUPAC4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2c3nc(c(-c4csc(S(=O)(=O)O)c4)c4ccc([nH]4)c(-c4csc(S(=O)(=O)O)c4)c4nc(c(-c5csc(S(=O)(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)cs1
InChIInChI=1S/C36H22N4O12S8/c41-57(42,43)29-9-17(13-53-29)33-21-1-2-22(37-21)34(18-10-30(54-14-18)58(44,45)46)24-5-6-26(39-24)36(20-12-32(56-16-20)60(50,51)52)28-8-7-27(40-28)35(25-4-3-23(33)38-25)19-11-31(55-15-19)59(47,48)49/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-21-,33-23-,34-22-,34-24-,35-25-,35-27-,36-26-,36-28-
InChIKeyNWRLYSDGEPPVIL-AJSIJETNSA-N
MW959.12 g/mol
LogP8.56
Rot. Bonds8

About 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid

4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid (PubChem CID 136791433) has the molecular formula C36H22N4O12S8 and a molecular weight of 959.12 g/mol. Its IUPAC name is 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
PubChem CID136791433
Molecular FormulaC36H22N4O12S8
Molecular Weight959.12 g/mol
Exact Mass957.90
IUPAC Name4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(-c2c3nc(c(-c4csc(S(=O)(=O)O)c4)c4ccc([nH]4)c(-c4csc(S(=O)(=O)O)c4)c4nc(c(-c5csc(S(=O)(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)cs1
InChIInChI=1S/C36H22N4O12S8/c41-57(42,43)29-9-17(13-53-29)33-21-1-2-22(37-21)34(18-10-30(54-14-18)58(44,45)46)24-5-6-26(39-24)36(20-12-32(56-16-20)60(50,51)52)28-8-7-27(40-28)35(25-4-3-23(33)38-25)19-11-31(55-15-19)59(47,48)49/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-21-,33-23-,34-22-,34-24-,35-25-,35-27-,36-26-,36-28-
InChIKeyNWRLYSDGEPPVIL-AJSIJETNSA-N
XLogP8.56
TPSA274.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.12
LogP ≤ 58.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
5-[10,20-bis(4-sulfothiophen-2-yl)-15-(5-sulfothiophen-2-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid
CID 136698445
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol
CID 136714961
4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?
The IUPAC name of 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid (CID 136791433) is 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid.
What is the SMILES notation for 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?
The canonical SMILES for 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid is O=S(=O)(O)c1cc(-c2c3nc(c(-c4csc(S(=O)(=O)O)c4)c4ccc([nH]4)c(-c4csc(S(=O)(=O)O)c4)c4nc(c(-c5csc(S(=O)(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)cs1.
What is the InChIKey of 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?
The InChIKey is NWRLYSDGEPPVIL-AJSIJETNSA-N. The full InChI is InChI=1S/C36H22N4O12S8/c41-57(42,43)29-9-17(13-53-29)33-21-1-2-22(37-21)34(18-10-30(54-14-18)58(44,45)46)24-5-6-26(39-24)36(20-12-32(56-16-20)60(50,51)52)28-8-7-27(40-28)35(25-4-3-23(33)38-25)19-11-31(55-15-19)59(47,48)49/h1-16,37,40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b33-21-,33-23-,34-22-,34-24-,35-25-,35-27-,36-26-,36-28-.
What are the key properties of 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid?
4-[10,15,20-tris(5-sulfothiophen-3-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 4-[10,15,20-tris(5-sulfothiophen-3-yl)-21,23-dihydroporphyrin-5-yl]thiophene-2-sulfonic acid is sourced from PubChem (CID 136791433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).