4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc

C48H24N8Zn — CID 139080870

About 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc

4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc (PubChem CID 139080870) has the molecular formula C48H24N8Zn and a molecular weight of 778.17 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc.

Molecular Properties

• Compound Name: 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc
• PubChem CID: 139080870
• Molecular Formula: C48H24N8Zn
• Molecular Weight: 778.17 g/mol
• Exact Mass: 776.14
• IUPAC Name: 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc
• SMILES: N#Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc2[n-]3)cc1.[Zn]
• InChI: InChI=1S/C48H24N8.Zn/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24H
• InChIKey: WYHLUSUOYBEAMT-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 151.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.17
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

The IUPAC name of 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc (CID 139080870) is 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc.

What is the SMILES notation for 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

The canonical SMILES for 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc is N#Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc2[n-]3)cc1.[Zn].

What is the InChIKey of 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

The InChIKey is WYHLUSUOYBEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N8.Zn/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24H;.

What are the key properties of 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc has a molecular weight of 778.17 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc is sourced from PubChem (CID 139080870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).