5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin

C44H25Cl4N5O2 — CID 135855104

About 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin

5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin (PubChem CID 135855104) has the molecular formula C44H25Cl4N5O2 and a molecular weight of 797.53 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin
• PubChem CID: 135855104
• Molecular Formula: C44H25Cl4N5O2
• Molecular Weight: 797.53 g/mol
• Exact Mass: 795.08
• IUPAC Name: 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin
• SMILES: O=[N+]([O-])C1=Cc2nc1c(-c1ccc(Cl)cc1)c1ccc([nH]1)c(-c1ccc(Cl)cc1)c1ccc([nH]1)c(-c1ccc(Cl)cc1)c1nc(c2-c2ccc(Cl)cc2)C=C1
• InChI: InChI=1S/C44H25Cl4N5O2/c45-28-9-1-24(2-10-28)40-32-17-18-33(49-32)41(25-3-11-29(46)12-4-25)35-21-22-37(51-35)43(27-7-15-31(48)16-8-27)44-39(53(54)55)23-38(52-44)42(36-20-19-34(40)50-36)26-5-13-30(47)14-6-26/h1-23,49,51H/b40-32-,40-34-,41-33-,41-35-,42-36-,42-38-,43-37-,44-43-
• InChIKey: HHBSOQACEKXJLE-KZAHNQLSSA-N
• XLogP: 13.54
• TPSA: 100.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.53
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin (CID 135855104) is 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin is O=[N+]([O-])C1=Cc2nc1c(-c1ccc(Cl)cc1)c1ccc([nH]1)c(-c1ccc(Cl)cc1)c1ccc([nH]1)c(-c1ccc(Cl)cc1)c1nc(c2-c2ccc(Cl)cc2)C=C1.

What is the InChIKey of 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin?

The InChIKey is HHBSOQACEKXJLE-KZAHNQLSSA-N. The full InChI is InChI=1S/C44H25Cl4N5O2/c45-28-9-1-24(2-10-28)40-32-17-18-33(49-32)41(25-3-11-29(46)12-4-25)35-21-22-37(51-35)43(27-7-15-31(48)16-8-27)44-39(53(54)55)23-38(52-44)42(36-20-19-34(40)50-36)26-5-13-30(47)14-6-26/h1-23,49,51H/b40-32-,40-34-,41-33-,41-35-,42-36-,42-38-,43-37-,44-43-.

What are the key properties of 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin?

5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin has a molecular weight of 797.53 g/mol, XLogP of 13.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(4-chlorophenyl)-12-nitro-21,22-dihydroporphyrin is sourced from PubChem (CID 135855104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).