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

C44H30N4O6S2 — CID 135431079

IUPAC4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O6S2/c49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54/h1-26,45,48H,(H,49,50,51)(H,52,53,54)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyYCPPVKCOQDPVFK-JAAFTSFNSA-N
MW774.88 g/mol
LogP9.82
Rot. Bonds6

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

4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 135431079) has the molecular formula C44H30N4O6S2 and a molecular weight of 774.88 g/mol. Its IUPAC name is 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID135431079
Molecular FormulaC44H30N4O6S2
Molecular Weight774.88 g/mol
Exact Mass774.16
IUPAC Name4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O6S2/c49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54/h1-26,45,48H,(H,49,50,51)(H,52,53,54)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyYCPPVKCOQDPVFK-JAAFTSFNSA-N
XLogP9.82
TPSA166.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.88
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
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-[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
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333

Frequently Asked Questions

What is the IUPAC name of 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 135431079) is 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is YCPPVKCOQDPVFK-JAAFTSFNSA-N. The full InChI is InChI=1S/C44H30N4O6S2/c49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54/h1-26,45,48H,(H,49,50,51)(H,52,53,54)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 774.88 g/mol, XLogP of 9.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 135431079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).