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

C68H73BrCuN4O2 — CID 10534266

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

copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione (PubChem CID 10534266) has the molecular formula C68H73BrCuN4O2 and a molecular weight of 1121.81 g/mol. Its IUPAC name is copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione.

Molecular Properties

• Compound Name: copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione
• PubChem CID: 10534266
• Molecular Formula: C68H73BrCuN4O2
• Molecular Weight: 1121.81 g/mol
• Exact Mass: 1119.42
• IUPAC Name: copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(Br)cc5)c5ccc2[n-]5)C(=O)C4=O)C=C3)cc(C(C)(C)C)c1.[Cu+2]
• InChI: InChI=1S/C68H75BrN4O2.Cu/c1-63(2,3)42-29-39(30-43(35-42)64(4,5)6)55-49-23-24-50(70-49)56(40-31-44(65(7,8)9)36-45(32-40)66(10,11)12)52-26-28-54(72-52)58(41-33-46(67(13,14)15)37-47(34-41)68(16,17)18)60-62(75)61(74)59(73-60)57(53-27-25-51(55)71-53)38-19-21-48(69)22-20-38;/h19-37H,1-18H3,(H2,70,71,72,73,74,75);/q;+2/p-2
• InChIKey: BDYFLAVAJINMLB-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	1121.81
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'}

Frequently Asked Questions

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

The IUPAC name of copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione (CID 10534266) is copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione.

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

The canonical SMILES for copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(Br)cc5)c5ccc2[n-]5)C(=O)C4=O)C=C3)cc(C(C)(C)C)c1.[Cu+2].

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

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

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

copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione has a molecular weight of 1121.81 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 copper 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,3-dione is sourced from PubChem (CID 10534266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).