4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C45H27N7O8 — CID 136829697

About 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 136829697) has the molecular formula C45H27N7O8 and a molecular weight of 793.75 g/mol. Its IUPAC name is 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
• PubChem CID: 136829697
• Molecular Formula: C45H27N7O8
• Molecular Weight: 793.75 g/mol
• Exact Mass: 793.19
• IUPAC Name: 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2c3nc(c(-c4ccccc4[N+](=O)[O-])c4ccc([nH]4)c(-c4ccccc4[N+](=O)[O-])c4nc(c(-c5ccccc5[N+](=O)[O-])c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C45H27N7O8/c53-45(54)26-15-13-25(14-16-26)41-30-17-19-32(46-30)42(27-7-1-4-10-38(27)50(55)56)34-21-23-36(48-34)44(29-9-3-6-12-40(29)52(59)60)37-24-22-35(49-37)43(33-20-18-31(41)47-33)28-8-2-5-11-39(28)51(57)58/h1-24,46,49H,(H,53,54)/b41-30-,41-31-,42-32-,42-34-,43-33-,43-35-,44-36-,44-37-
• InChIKey: QSQIFUGKPGRXEQ-IJIGJLIQSA-N
• XLogP: 10.75
• TPSA: 224.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.75
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

The IUPAC name of 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 136829697) is 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

What is the SMILES notation for 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

The canonical SMILES for 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccccc4[N+](=O)[O-])c4ccc([nH]4)c(-c4ccccc4[N+](=O)[O-])c4nc(c(-c5ccccc5[N+](=O)[O-])c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

The InChIKey is QSQIFUGKPGRXEQ-IJIGJLIQSA-N. The full InChI is InChI=1S/C45H27N7O8/c53-45(54)26-15-13-25(14-16-26)41-30-17-19-32(46-30)42(27-7-1-4-10-38(27)50(55)56)34-21-23-36(48-34)44(29-9-3-6-12-40(29)52(59)60)37-24-22-35(49-37)43(33-20-18-31(41)47-33)28-8-2-5-11-39(28)51(57)58/h1-24,46,49H,(H,53,54)/b41-30-,41-31-,42-32-,42-34-,43-33-,43-35-,44-36-,44-37-.

What are the key properties of 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 793.75 g/mol, XLogP of 10.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 136829697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).