cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid

C96H79Ce2N8O12+8 — CID 58444992

About cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid

cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid (PubChem CID 58444992) has the molecular formula C96H79Ce2N8O12+8 and a molecular weight of 1816.96 g/mol. Its IUPAC name is cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid.

Molecular Properties

• Compound Name: cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
• PubChem CID: 58444992
• Molecular Formula: C96H79Ce2N8O12+8
• Molecular Weight: 1816.96 g/mol
• Exact Mass: 1815.39
• IUPAC Name: cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
• SMILES: OO[CH-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([CH-]OO)cc4)cc3)cc2)cc1.OO[CH-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([CH-]OO)cc4)cc3)cc2)cc1.[CH2-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[CH2-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([CH-]OO)cc4)cc3)cc2)cc1.[Ce+3].[Ce+4]
• InChI: InChI=1S/2C24H20N2O4.C24H20N2O2.C24H18N2O2.2Ce/c2*27-29-17-19-1-5-23(6-2-19)25-13-9-21(10-14-25)22-11-15-26(16-12-22)24-7-3-20(4-8-24)18-30-28;1-19-2-6-23(7-3-19)25-14-10-21(11-15-25)22-12-16-26(17-13-22)24-8-4-20(5-9-24)18-28-27;1-18-2-6-22(7-3-18)25-14-10-19(11-15-25)20-12-16-26(17-13-20)23-8-4-21(5-9-23)24(27)28;;/h2*1-18,27-28H;2-18,27H,1H2;2-17H,1H2;;/q;;;;+3;+4/p+1
• InChIKey: QVLNILFOAMSTKI-UHFFFAOYSA-O
• XLogP: 15.69
• TPSA: 215.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.96
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The IUPAC name of cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid (CID 58444992) is cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid.

What is the SMILES notation for cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The canonical SMILES for cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid is OO[CH-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([CH-]OO)cc4)cc3)cc2)cc1.OO[CH-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([CH-]OO)cc4)cc3)cc2)cc1.[CH2-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[CH2-]c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([CH-]OO)cc4)cc3)cc2)cc1.[Ce+3].[Ce+4].

What is the InChIKey of cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The InChIKey is QVLNILFOAMSTKI-UHFFFAOYSA-O. The full InChI is InChI=1S/2C24H20N2O4.C24H20N2O2.C24H18N2O2.2Ce/c2*27-29-17-19-1-5-23(6-2-19)25-13-9-21(10-14-25)22-11-15-26(16-12-22)24-7-3-20(4-8-24)18-30-28;1-19-2-6-23(7-3-19)25-14-10-21(11-15-25)22-12-16-26(17-13-22)24-8-4-20(5-9-24)18-28-27;1-18-2-6-22(7-3-18)25-14-10-19(11-15-25)20-12-16-26(17-13-20)23-8-4-21(5-9-23)24(27)28;;/h2*1-18,27-28H;2-18,27H,1H2;2-17H,1H2;;/q;;;;+3;+4/p+1.

What are the key properties of cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid has a molecular weight of 1816.96 g/mol, XLogP of 15.69, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cerium(3+);cerium(4+);bis(1-[4-(hydroperoxymethyl)phenyl]-4-[1-[4-(hydroperoxymethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium);1-[4-(hydroperoxymethyl)phenyl]-4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;4-[4-[1-(4-methanidylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid is sourced from PubChem (CID 58444992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).