5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine

C44H26Cl4N6O2 — CID 136798507

About 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine

5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine (PubChem CID 136798507) has the molecular formula C44H26Cl4N6O2 and a molecular weight of 812.54 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine
• PubChem CID: 136798507
• Molecular Formula: C44H26Cl4N6O2
• Molecular Weight: 812.54 g/mol
• Exact Mass: 810.09
• IUPAC Name: 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine
• SMILES: Nc1c([N+](=O)[O-])c2[nH]c1c(-c1cccc(Cl)c1)c1nc(c(-c3cccc(Cl)c3)c3ccc([nH]3)c(-c3cccc(Cl)c3)c3nc(c2-c2cccc(Cl)c2)C=C3)C=C1
• InChI: InChI=1S/C44H26Cl4N6O2/c45-27-9-1-5-23(19-27)37-31-13-14-32(50-31)38(24-6-2-10-28(46)20-24)34-16-18-36(52-34)40(26-8-4-12-30(48)22-26)43-44(54(55)56)41(49)42(53-43)39(35-17-15-33(37)51-35)25-7-3-11-29(47)21-25/h1-22,50,53H,49H2/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,42-39-,43-40-
• InChIKey: DBIHXOQKZSUKIW-STFPZJOASA-N
• XLogP: 13.43
• TPSA: 126.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.54
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine?

The IUPAC name of 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine (CID 136798507) is 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine.

What is the SMILES notation for 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine?

The canonical SMILES for 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine is Nc1c([N+](=O)[O-])c2[nH]c1c(-c1cccc(Cl)c1)c1nc(c(-c3cccc(Cl)c3)c3ccc([nH]3)c(-c3cccc(Cl)c3)c3nc(c2-c2cccc(Cl)c2)C=C3)C=C1.

What is the InChIKey of 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine?

The InChIKey is DBIHXOQKZSUKIW-STFPZJOASA-N. The full InChI is InChI=1S/C44H26Cl4N6O2/c45-27-9-1-5-23(19-27)37-31-13-14-32(50-31)38(24-6-2-10-28(46)20-24)34-16-18-36(52-34)40(26-8-4-12-30(48)22-26)43-44(54(55)56)41(49)42(53-43)39(35-17-15-33(37)51-35)25-7-3-11-29(47)21-25/h1-22,50,53H,49H2/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,42-39-,43-40-.

What are the key properties of 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine?

5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine has a molecular weight of 812.54 g/mol, XLogP of 13.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(3-chlorophenyl)-3-nitro-21,23-dihydroporphyrin-2-amine is sourced from PubChem (CID 136798507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).