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

C44H32N6O6S2 — CID 135488164

IUPAC4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESNc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H32N6O6S2/c45-29-9-1-25(2-10-29)41-33-17-21-37(47-33)43(27-5-13-31(14-6-27)57(51,52)53)39-23-19-35(49-39)42(26-3-11-30(46)12-4-26)36-20-24-40(50-36)44(38-22-18-34(41)48-38)28-7-15-32(16-8-28)58(54,55)56/h1-24,47,50H,45-46H2,(H,51,52,53)(H,54,55,56)/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyQRLATZIWEJRFAE-VRDUDMDPSA-N
MW804.91 g/mol
LogP8.98
Rot. Bonds6

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

4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 135488164) has the molecular formula C44H32N6O6S2 and a molecular weight of 804.91 g/mol. Its IUPAC name is 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID135488164
Molecular FormulaC44H32N6O6S2
Molecular Weight804.91 g/mol
Exact Mass804.18
IUPAC Name4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESNc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H32N6O6S2/c45-29-9-1-25(2-10-29)41-33-17-21-37(47-33)43(27-5-13-31(14-6-27)57(51,52)53)39-23-19-35(49-39)42(26-3-11-30(46)12-4-26)36-20-24-40(50-36)44(38-22-18-34(41)48-38)28-7-15-32(16-8-28)58(54,55)56/h1-24,47,50H,45-46H2,(H,51,52,53)(H,54,55,56)/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyQRLATZIWEJRFAE-VRDUDMDPSA-N
XLogP8.98
TPSA218.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 58.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10395707
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
triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 137314525
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
copper;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 170158211
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
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

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 135488164) is 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is Nc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is QRLATZIWEJRFAE-VRDUDMDPSA-N. The full InChI is InChI=1S/C44H32N6O6S2/c45-29-9-1-25(2-10-29)41-33-17-21-37(47-33)43(27-5-13-31(14-6-27)57(51,52)53)39-23-19-35(49-39)42(26-3-11-30(46)12-4-26)36-20-24-40(50-36)44(38-22-18-34(41)48-38)28-7-15-32(16-8-28)58(54,55)56/h1-24,47,50H,45-46H2,(H,51,52,53)(H,54,55,56)/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 804.91 g/mol, XLogP of 8.98, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 135488164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).