2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)

C41H47NO2Zr — CID 59104933

About 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)

2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+) (PubChem CID 59104933) has the molecular formula C41H47NO2Zr and a molecular weight of 677.06 g/mol. Its IUPAC name is 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+).

Molecular Properties

• Compound Name: 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
• PubChem CID: 59104933
• Molecular Formula: C41H47NO2Zr
• Molecular Weight: 677.06 g/mol
• Exact Mass: 675.27
• IUPAC Name: 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
• SMILES: Cc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3O)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
• InChI: InChI=1S/C27H33NO2.2C7H7.Zr/c1-16-12-18(24(29)20(14-16)26(3,4)5)22-10-9-11-23(28-22)19-13-17(2)15-21(25(19)30)27(6,7)8;2*1-7-5-3-2-4-6-7;/h9-15,29-30H,1-8H3;2*2-6H,1H2;/q;2*-1;+2
• InChIKey: AHOGCVJOOMDWAJ-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.06
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?

The IUPAC name of 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+) (CID 59104933) is 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+).

What is the SMILES notation for 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?

The canonical SMILES for 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+) is Cc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3O)n2)c(O)c(C(C)(C)C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2].

What is the InChIKey of 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?

The InChIKey is AHOGCVJOOMDWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2.2C7H7.Zr/c1-16-12-18(24(29)20(14-16)26(3,4)5)22-10-9-11-23(28-22)19-13-17(2)15-21(25(19)30)27(6,7)8;2*1-7-5-3-2-4-6-7;/h9-15,29-30H,1-8H3;2*2-6H,1H2;/q;2*-1;+2.

What are the key properties of 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)?

2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+) has a molecular weight of 677.06 g/mol, XLogP of 10.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+) is sourced from PubChem (CID 59104933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).