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

C42H28N6O6S2 — CID 135474866

IUPAC4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H28N6O6S2/c49-55(50,51)29-5-1-25(2-6-29)39-31-9-10-32(45-31)40(26-3-7-30(8-4-26)56(52,53)54)34-12-14-36(47-34)42(28-19-23-44-24-20-28)38-16-15-37(48-38)41(27-17-21-43-22-18-27)35-13-11-33(39)46-35/h1-24,45,48H,(H,49,50,51)(H,52,53,54)/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyLFUOGXWAJDKHSR-XGGOTWSRSA-N
MW776.86 g/mol
LogP8.61
Rot. Bonds6

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

4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 135474866) has the molecular formula C42H28N6O6S2 and a molecular weight of 776.86 g/mol. Its IUPAC name is 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID135474866
Molecular FormulaC42H28N6O6S2
Molecular Weight776.86 g/mol
Exact Mass776.15
IUPAC Name4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H28N6O6S2/c49-55(50,51)29-5-1-25(2-6-29)39-31-9-10-32(45-31)40(26-3-7-30(8-4-26)56(52,53)54)34-12-14-36(47-34)42(28-19-23-44-24-20-28)38-16-15-37(48-38)41(27-17-21-43-22-18-27)35-13-11-33(39)46-35/h1-24,45,48H,(H,49,50,51)(H,52,53,54)/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyLFUOGXWAJDKHSR-XGGOTWSRSA-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-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639
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-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
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
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354

Frequently Asked Questions

What is the IUPAC name of 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 135474866) is 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is LFUOGXWAJDKHSR-XGGOTWSRSA-N. The full InChI is InChI=1S/C42H28N6O6S2/c49-55(50,51)29-5-1-25(2-6-29)39-31-9-10-32(45-31)40(26-3-7-30(8-4-26)56(52,53)54)34-12-14-36(47-34)42(28-19-23-44-24-20-28)38-16-15-37(48-38)41(27-17-21-43-22-18-27)35-13-11-33(39)46-35/h1-24,45,48H,(H,49,50,51)(H,52,53,54)/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-.
What are the key properties of 4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-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-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 135474866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).