1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C51H35N5OZn — CID 139069160

About 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139069160) has the molecular formula C51H35N5OZn and a molecular weight of 799.27 g/mol. Its IUPAC name is 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

• Compound Name: 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• PubChem CID: 139069160
• Molecular Formula: C51H35N5OZn
• Molecular Weight: 799.27 g/mol
• Exact Mass: 797.21
• IUPAC Name: 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• SMILES: CC(=O)c1ccncc1.[Zn].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.C7H7NO.Zn/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;1-6(9)7-2-4-8-5-3-7;/h1-28H;2-5H,1H3
• InChIKey: HQPQYXAVFPCELS-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 86.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.27
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The IUPAC name of 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139069160) is 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

What is the SMILES notation for 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The canonical SMILES for 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is CC(=O)c1ccncc1.[Zn].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 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The InChIKey is HQPQYXAVFPCELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C7H7NO.Zn/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;1-6(9)7-2-4-8-5-3-7;/h1-28H;2-5H,1H3;.

What are the key properties of 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 799.27 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyridin-4-ylethanone;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139069160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).