zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile

C48H24N8Zn — CID 25242649

About zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile

zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile (PubChem CID 25242649) has the molecular formula C48H24N8Zn and a molecular weight of 778.17 g/mol. Its IUPAC name is zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile.

Molecular Properties

• Compound Name: zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
• PubChem CID: 25242649
• Molecular Formula: C48H24N8Zn
• Molecular Weight: 778.17 g/mol
• Exact Mass: 776.14
• IUPAC Name: zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([n-]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
• 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;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
• InChIKey: AXGMVVYZHYEQJA-NHZJRHMYSA-N
• XLogP: 10.07
• TPSA: 149.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.17
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile?

The IUPAC name of zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile (CID 25242649) is zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile.

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

The canonical SMILES for zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile is N#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([n-]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].

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

The InChIKey is AXGMVVYZHYEQJA-NHZJRHMYSA-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;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.

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

zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile has a molecular weight of 778.17 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile is sourced from PubChem (CID 25242649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).