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

C44H30N6O8S2 — CID 10395707

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

4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 10395707) has the molecular formula C44H30N6O8S2 and a molecular weight of 834.89 g/mol. Its IUPAC name is 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
• PubChem CID: 10395707
• Molecular Formula: C44H30N6O8S2
• Molecular Weight: 834.89 g/mol
• Exact Mass: 834.16
• IUPAC Name: 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
• SMILES: Nc1ccc(-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
• InChI: InChI=1S/C44H30N6O8S2/c45-29-9-1-25(2-10-29)41-33-17-19-35(46-33)42(26-3-11-30(12-4-26)50(51)52)36-20-22-38(48-36)44(28-7-15-32(16-8-28)60(56,57)58)40-24-23-39(49-40)43(37-21-18-34(41)47-37)27-5-13-31(14-6-27)59(53,54)55/h1-24,46,48H,45H2,(H,53,54,55)(H,56,57,58)/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
• InChIKey: XFNWMHMBZHLEPI-VRDUDMDPSA-N
• XLogP: 9.31
• TPSA: 235.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.89
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?

The IUPAC name of 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 10395707) is 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?

The canonical SMILES for 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid is Nc1ccc(-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-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?

The InChIKey is XFNWMHMBZHLEPI-VRDUDMDPSA-N. The full InChI is InChI=1S/C44H30N6O8S2/c45-29-9-1-25(2-10-29)41-33-17-19-35(46-33)42(26-3-11-30(12-4-26)50(51)52)36-20-22-38(48-36)44(28-7-15-32(16-8-28)60(56,57)58)40-24-23-39(49-40)43(37-21-18-34(41)47-37)27-5-13-31(14-6-27)59(53,54)55/h1-24,46,48H,45H2,(H,53,54,55)(H,56,57,58)/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-.

What are the key properties of 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid?

4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 834.89 g/mol, XLogP of 9.31, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 10395707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).