hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide

C108H82Hf2N10O8-4 — CID 139127458

About hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide

hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide (PubChem CID 139127458) has the molecular formula C108H82Hf2N10O8-4 and a molecular weight of 2004.89 g/mol. Its IUPAC name is hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide.

Molecular Properties

• Compound Name: hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide
• PubChem CID: 139127458
• Molecular Formula: C108H82Hf2N10O8-4
• Molecular Weight: 2004.89 g/mol
• Exact Mass: 2006.53
• IUPAC Name: hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide
• SMILES: Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Hf].[Hf].[O-][O-].[O-][O-]
• InChI: InChI=1S/2C48H36N4.2C6H5NO2.2Hf.2O2/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;2*8-7(9)6-4-2-1-3-5-6;;;2*1-2/h2*5-28H,1-4H3;2*1-5H;;;;/q;;;;;;2*-2
• InChIKey: IHZNGJQTGRMZFT-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 291.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2004.89
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide?

The IUPAC name of hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide (CID 139127458) is hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide.

What is the SMILES notation for hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide?

The canonical SMILES for hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide is Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Hf].[Hf].[O-][O-].[O-][O-].

What is the InChIKey of hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide?

The InChIKey is IHZNGJQTGRMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H36N4.2C6H5NO2.2Hf.2O2/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;2*8-7(9)6-4-2-1-3-5-6;;;2*1-2/h2*5-28H,1-4H3;2*1-5H;;;;/q;;;;;;2*-2.

What are the key properties of hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide?

hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide has a molecular weight of 2004.89 g/mol, XLogP of 16.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide is sourced from PubChem (CID 139127458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).