4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid

C42H28N6O6S2 — CID 10259639

IUPAC4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C42H28N6O6S2/c49-55(50,51)29-5-1-25(2-6-29)39-31-9-13-35(45-31)41(27-17-21-43-22-18-27)37-15-11-33(47-37)40(26-3-7-30(8-4-26)56(52,53)54)34-12-16-38(48-34)42(28-19-23-44-24-20-28)36-14-10-32(39)46-36/h1-24,45-46H,(H,49,50,51)(H,52,53,54)/b39-31-,39-32-,40-33-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyLXSCALMDARCHRY-MBQJPOQHSA-N
MW776.86 g/mol
LogP8.61
Rot. Bonds6

About 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 10259639) has the molecular formula C42H28N6O6S2 and a molecular weight of 776.86 g/mol. Its IUPAC name is 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID10259639
Molecular FormulaC42H28N6O6S2
Molecular Weight776.86 g/mol
Exact Mass776.15
IUPAC Name4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C42H28N6O6S2/c49-55(50,51)29-5-1-25(2-6-29)39-31-9-13-35(45-31)41(27-17-21-43-22-18-27)37-15-11-33(47-37)40(26-3-7-30(8-4-26)56(52,53)54)34-12-16-38(48-34)42(28-19-23-44-24-20-28)36-14-10-32(39)46-36/h1-24,45-46H,(H,49,50,51)(H,52,53,54)/b39-31-,39-32-,40-33-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyLXSCALMDARCHRY-MBQJPOQHSA-N
XLogP8.61
TPSA191.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
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
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
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-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 170783606
tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 155907175
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 10259639) is 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is LXSCALMDARCHRY-MBQJPOQHSA-N. The full InChI is InChI=1S/C42H28N6O6S2/c49-55(50,51)29-5-1-25(2-6-29)39-31-9-13-35(45-31)41(27-17-21-43-22-18-27)37-15-11-33(47-37)40(26-3-7-30(8-4-26)56(52,53)54)34-12-16-38(48-34)42(28-19-23-44-24-20-28)36-14-10-32(39)46-36/h1-24,45-46H,(H,49,50,51)(H,52,53,54)/b39-31-,39-32-,40-33-,40-34-,41-35-,41-37-,42-36-,42-38-.
What are the key properties of 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 776.86 g/mol, XLogP of 8.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 10259639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).