4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid

C44H28N6O10S2 — CID 10328252

IUPAC4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc([nH]5)c(-c5ccc([N+](=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H28N6O10S2/c51-49(52)29-9-1-25(2-10-29)41-33-17-18-34(45-33)42(26-3-11-30(12-4-26)50(53)54)36-20-22-38(47-36)44(28-7-15-32(16-8-28)62(58,59)60)40-24-23-39(48-40)43(37-21-19-35(41)46-37)27-5-13-31(14-6-27)61(55,56)57/h1-24,45-46H,(H,55,56,57)(H,58,59,60)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyWPXCRZLROABASH-JAAFTSFNSA-N
MW864.87 g/mol
LogP9.63
Rot. Bonds8

About 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 10328252) has the molecular formula C44H28N6O10S2 and a molecular weight of 864.87 g/mol. Its IUPAC name is 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID10328252
Molecular FormulaC44H28N6O10S2
Molecular Weight864.87 g/mol
Exact Mass864.13
IUPAC Name4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc([nH]5)c(-c5ccc([N+](=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H28N6O10S2/c51-49(52)29-9-1-25(2-10-29)41-33-17-18-34(45-33)42(26-3-11-30(12-4-26)50(53)54)36-20-22-38(47-36)44(28-7-15-32(16-8-28)62(58,59)60)40-24-23-39(48-40)43(37-21-19-35(41)46-37)27-5-13-31(14-6-27)61(55,56)57/h1-24,45-46H,(H,55,56,57)(H,58,59,60)/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyWPXCRZLROABASH-JAAFTSFNSA-N
XLogP9.63
TPSA252.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.87
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10395707
2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
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
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
CID 155923984
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351

Frequently Asked Questions

What is the IUPAC name of 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 10328252) is 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid is O=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc([nH]5)c(-c5ccc([N+](=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is WPXCRZLROABASH-JAAFTSFNSA-N. The full InChI is InChI=1S/C44H28N6O10S2/c51-49(52)29-9-1-25(2-10-29)41-33-17-18-34(45-33)42(26-3-11-30(12-4-26)50(53)54)36-20-22-38(47-36)44(28-7-15-32(16-8-28)62(58,59)60)40-24-23-39(48-40)43(37-21-19-35(41)46-37)27-5-13-31(14-6-27)61(55,56)57/h1-24,45-46H,(H,55,56,57)(H,58,59,60)/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-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 864.87 g/mol, XLogP of 9.63, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 10328252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).