zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione

C68H73BrN4O2Zn — CID 10820072

About zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione

zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione (PubChem CID 10820072) has the molecular formula C68H73BrN4O2Zn and a molecular weight of 1123.65 g/mol. Its IUPAC name is zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione.

Molecular Properties

• Compound Name: zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione
• PubChem CID: 10820072
• Molecular Formula: C68H73BrN4O2Zn
• Molecular Weight: 1123.65 g/mol
• Exact Mass: 1120.42
• IUPAC Name: zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4ccc(Br)cc4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C(=O)C4=O)C=C3)cc(C(C)(C)C)c1.[Zn+2]
• InChI: InChI=1S/C68H75BrN4O2.Zn/c1-63(2,3)42-29-39(30-43(35-42)64(4,5)6)56-51-24-23-49(70-51)55(38-19-21-48(69)22-20-38)50-25-27-53(71-50)57(40-31-44(65(7,8)9)36-45(32-40)66(10,11)12)59-61(74)62(75)60(73-59)58(54-28-26-52(56)72-54)41-33-46(67(13,14)15)37-47(34-41)68(16,17)18;/h19-37H,1-18H3,(H2,70,71,72,73,74,75);/q;+2/p-2
• InChIKey: MFPNRBFEMCYEGG-UHFFFAOYSA-L
• XLogP: 18.02
• TPSA: 88.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.65
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione?

The IUPAC name of zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione (CID 10820072) is zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione.

What is the SMILES notation for zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione?

The canonical SMILES for zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione is CC(C)(C)c1cc(-c2c3nc(c(-c4ccc(Br)cc4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C(=O)C4=O)C=C3)cc(C(C)(C)C)c1.[Zn+2].

What is the InChIKey of zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione?

The InChIKey is MFPNRBFEMCYEGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C68H75BrN4O2.Zn/c1-63(2,3)42-29-39(30-43(35-42)64(4,5)6)56-51-24-23-49(70-51)55(38-19-21-48(69)22-20-38)50-25-27-53(71-50)57(40-31-44(65(7,8)9)36-45(32-40)66(10,11)12)59-61(74)62(75)60(73-59)58(54-28-26-52(56)72-54)41-33-46(67(13,14)15)37-47(34-41)68(16,17)18;/h19-37H,1-18H3,(H2,70,71,72,73,74,75);/q;+2/p-2.

What are the key properties of zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione?

zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione has a molecular weight of 1123.65 g/mol, XLogP of 18.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione is sourced from PubChem (CID 10820072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).