5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride

C58H45Cl3N8O2S — CID 135860205

IUPAC5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C58H44N8O2S.3ClH/c1-63-31-25-40(26-32-63)56-48-19-17-46(59-48)55(39-15-13-38(14-16-39)45-37-66(54-12-8-7-11-44(45)54)69(67,68)43-9-5-4-6-10-43)47-18-20-49(60-47)57(41-27-33-64(2)34-28-41)51-22-24-53(62-51)58(52-23-21-50(56)61-52)42-29-35-65(3)36-30-42;;;/h4-37H,1-3H3,(H,59,60,61,62);3*1H/q+2;;;/p-2/b55-46-,55-47-,56-48-,56-50-,57-49-,57-51-,58-52-,58-53-;;;
InChIKeyDITRDRKGRMOYRH-MCKDABJHSA-L
MW1024.48 g/mol
LogP1.67
Rot. Bonds7

About 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride

5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride (PubChem CID 135860205) has the molecular formula C58H45Cl3N8O2S and a molecular weight of 1024.48 g/mol. Its IUPAC name is 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride.

Molecular Properties

Compound Name5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride
PubChem CID135860205
Molecular FormulaC58H45Cl3N8O2S
Molecular Weight1024.48 g/mol
Exact Mass1022.25
IUPAC Name5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C58H44N8O2S.3ClH/c1-63-31-25-40(26-32-63)56-48-19-17-46(59-48)55(39-15-13-38(14-16-39)45-37-66(54-12-8-7-11-44(45)54)69(67,68)43-9-5-4-6-10-43)47-18-20-49(60-47)57(41-27-33-64(2)34-28-41)51-22-24-53(62-51)58(52-23-21-50(56)61-52)42-29-35-65(3)36-30-42;;;/h4-37H,1-3H3,(H,59,60,61,62);3*1H/q+2;;;/p-2/b55-46-,55-47-,56-48-,56-50-,57-49-,57-51-,58-52-,58-53-;;;
InChIKeyDITRDRKGRMOYRH-MCKDABJHSA-L
XLogP1.67
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001024.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride?
The IUPAC name of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride (CID 135860205) is 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride.
What is the SMILES notation for 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride?
The canonical SMILES for 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride?
The InChIKey is DITRDRKGRMOYRH-MCKDABJHSA-L. The full InChI is InChI=1S/C58H44N8O2S.3ClH/c1-63-31-25-40(26-32-63)56-48-19-17-46(59-48)55(39-15-13-38(14-16-39)45-37-66(54-12-8-7-11-44(45)54)69(67,68)43-9-5-4-6-10-43)47-18-20-49(60-47)57(41-27-33-64(2)34-28-41)51-22-24-53(62-51)58(52-23-21-50(56)61-52)42-29-35-65(3)36-30-42;;;/h4-37H,1-3H3,(H,59,60,61,62);3*1H/q+2;;;/p-2/b55-46-,55-47-,56-48-,56-50-,57-49-,57-51-,58-52-,58-53-;;;.
What are the key properties of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride?
5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride has a molecular weight of 1024.48 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin trichloride is sourced from PubChem (CID 135860205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).