zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile

C46H28N6O2Zn — CID 11411676

About zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile

zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile (PubChem CID 11411676) has the molecular formula C46H28N6O2Zn and a molecular weight of 762.16 g/mol. Its IUPAC name is zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile.

Molecular Properties

• Compound Name: zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile
• PubChem CID: 11411676
• Molecular Formula: C46H28N6O2Zn
• Molecular Weight: 762.16 g/mol
• Exact Mass: 760.16
• IUPAC Name: zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile
• SMILES: N#CCc1cc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)ccc1[N+](=O)[O-].[Zn+2]
• InChI: InChI=1S/C46H28N6O2.Zn/c47-27-26-32-28-33(16-25-42(32)52(53)54)46-40-23-21-38(50-40)44(30-12-6-2-7-13-30)36-19-17-34(48-36)43(29-10-4-1-5-11-29)35-18-20-37(49-35)45(31-14-8-3-9-15-31)39-22-24-41(46)51-39;/h1-25,28H,26H2;/q-2;+2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-
• InChIKey: ZGZNDOAHSFQLDX-KGFAVFJISA-N
• XLogP: 10.55
• TPSA: 120.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.16
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile?

The IUPAC name of zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile (CID 11411676) is zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile.

What is the SMILES notation for zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile?

The canonical SMILES for zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile is N#CCc1cc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)ccc1[N+](=O)[O-].[Zn+2].

What is the InChIKey of zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile?

The InChIKey is ZGZNDOAHSFQLDX-KGFAVFJISA-N. The full InChI is InChI=1S/C46H28N6O2.Zn/c47-27-26-32-28-33(16-25-42(32)52(53)54)46-40-23-21-38(50-40)44(30-12-6-2-7-13-30)36-19-17-34(48-36)43(29-10-4-1-5-11-29)35-18-20-37(49-35)45(31-14-8-3-9-15-31)39-22-24-41(46)51-39;/h1-25,28H,26H2;/q-2;+2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-;.

What are the key properties of zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile?

zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile has a molecular weight of 762.16 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile is sourced from PubChem (CID 11411676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).