1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid

C54H35N7O4 — CID 136880100

About 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid

1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid (PubChem CID 136880100) has the molecular formula C54H35N7O4 and a molecular weight of 845.92 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid
• PubChem CID: 136880100
• Molecular Formula: C54H35N7O4
• Molecular Weight: 845.92 g/mol
• Exact Mass: 845.28
• IUPAC Name: 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid
• SMILES: O=C(O)c1cc(-c2cc3[nH]c2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c3-c3ccccc3)C=C4)C=C2)n(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C54H35N7O4/c62-54(63)47-32-48(60(59-47)37-21-23-38(24-22-37)61(64)65)39-31-46-51(35-17-9-3-10-18-35)44-28-27-42(56-44)49(33-13-5-1-6-14-33)40-25-26-41(55-40)50(34-15-7-2-8-16-34)43-29-30-45(57-43)52(53(39)58-46)36-19-11-4-12-20-36/h1-32,55,58H,(H,62,63)/b49-40-,49-42-,50-41-,50-43-,51-44-,51-46-,52-45-,53-52-
• InChIKey: FQJKQKLJNOXGEN-VJZAWEMCSA-N
• XLogP: 12.78
• TPSA: 155.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.92
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid?

The IUPAC name of 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid (CID 136880100) is 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid?

The canonical SMILES for 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3[nH]c2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c3-c3ccccc3)C=C4)C=C2)n(-c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid?

The InChIKey is FQJKQKLJNOXGEN-VJZAWEMCSA-N. The full InChI is InChI=1S/C54H35N7O4/c62-54(63)47-32-48(60(59-47)37-21-23-38(24-22-37)61(64)65)39-31-46-51(35-17-9-3-10-18-35)44-28-27-42(56-44)49(33-13-5-1-6-14-33)40-25-26-41(55-40)50(34-15-7-2-8-16-34)43-29-30-45(57-43)52(53(39)58-46)36-19-11-4-12-20-36/h1-32,55,58H,(H,62,63)/b49-40-,49-42-,50-41-,50-43-,51-44-,51-46-,52-45-,53-52-.

What are the key properties of 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid?

1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 845.92 g/mol, XLogP of 12.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-nitrophenyl)-5-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 136880100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).