zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide

C51H33N5O4SZn — CID 11714880

About zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide

zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide (PubChem CID 11714880) has the molecular formula C51H33N5O4SZn and a molecular weight of 877.31 g/mol. Its IUPAC name is zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide.

Molecular Properties

• Compound Name: zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide
• PubChem CID: 11714880
• Molecular Formula: C51H33N5O4SZn
• Molecular Weight: 877.31 g/mol
• Exact Mass: 875.15
• IUPAC Name: zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide
• SMILES: O=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1CS(=O)(=O)c1ccccc1.[Zn+2]
• InChI: InChI=1S/C51H33N5O4S.Zn/c57-56(58)47-30-21-36(31-37(47)32-61(59,60)38-19-11-4-12-20-38)51-45-28-26-43(54-45)49(34-15-7-2-8-16-34)41-24-22-39(52-41)48(33-13-5-1-6-14-33)40-23-25-42(53-40)50(35-17-9-3-10-18-35)44-27-29-46(51)55-44;/h1-31H,32H2;/q-2;+2/b48-39-,48-40-,49-41-,49-43-,50-42-,50-44-,51-45-,51-46-
• InChIKey: QKUMTIFWVCFILY-NJLIRLSYSA-N
• XLogP: 11.46
• TPSA: 131.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.31
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide?

The IUPAC name of zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide (CID 11714880) is zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide.

What is the SMILES notation for zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide?

The canonical SMILES for zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide is O=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1CS(=O)(=O)c1ccccc1.[Zn+2].

What is the InChIKey of zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide?

The InChIKey is QKUMTIFWVCFILY-NJLIRLSYSA-N. The full InChI is InChI=1S/C51H33N5O4S.Zn/c57-56(58)47-30-21-36(31-37(47)32-61(59,60)38-19-11-4-12-20-38)51-45-28-26-43(54-45)49(34-15-7-2-8-16-34)41-24-22-39(52-41)48(33-13-5-1-6-14-33)40-23-25-42(53-40)50(35-17-9-3-10-18-35)44-27-29-46(51)55-44;/h1-31H,32H2;/q-2;+2/b48-39-,48-40-,49-41-,49-43-,50-42-,50-44-,51-45-,51-46-;.

What are the key properties of zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide?

zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide has a molecular weight of 877.31 g/mol, XLogP of 11.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide is sourced from PubChem (CID 11714880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).