oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate

C51H33N4O3W-3 — CID 139137374

About oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate

oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate (PubChem CID 139137374) has the molecular formula C51H33N4O3W-3 and a molecular weight of 933.69 g/mol. Its IUPAC name is oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate.

Molecular Properties

• Compound Name: oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate
• PubChem CID: 139137374
• Molecular Formula: C51H33N4O3W-3
• Molecular Weight: 933.69 g/mol
• Exact Mass: 933.21
• IUPAC Name: oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate
• SMILES: O=C([O-])c1ccccc1.[O-2].[W].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
• InChI: InChI=1S/C44H28N4.C7H6O2.O.W/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;8-7(9)6-4-2-1-3-5-6;;/h1-28H;1-5H,(H,8,9);;/q;;-2;/p-1
• InChIKey: KSBYVLZKOMHATL-UHFFFAOYSA-M
• XLogP: 7.83
• TPSA: 125.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.69
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate?

The IUPAC name of oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate (CID 139137374) is oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate.

What is the SMILES notation for oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate?

The canonical SMILES for oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate is O=C([O-])c1ccccc1.[O-2].[W].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.

What is the InChIKey of oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate?

The InChIKey is KSBYVLZKOMHATL-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H28N4.C7H6O2.O.W/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;8-7(9)6-4-2-1-3-5-6;;/h1-28H;1-5H,(H,8,9);;/q;;-2;/p-1.

What are the key properties of oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate?

oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate has a molecular weight of 933.69 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for oxygen(2-);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;tungsten;benzoate is sourced from PubChem (CID 139137374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).