bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)

C94H134HfN2O6Zr- — CID 157214405

About bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+) (PubChem CID 157214405) has the molecular formula C94H134HfN2O6Zr- and a molecular weight of 1657.83 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+).

Molecular Properties

• Compound Name: bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)
• PubChem CID: 157214405
• Molecular Formula: C94H134HfN2O6Zr-
• Molecular Weight: 1657.83 g/mol
• Exact Mass: 1656.88
• IUPAC Name: bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)
• SMILES: COCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.COCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr+3]
• InChI: InChI=1S/2C33H53NO3.4C7H7.Hf.Zr/c2*1-30(2,3)24-16-22(28(35)26(18-24)32(7,8)9)20-34(14-15-37-13)21-23-17-25(31(4,5)6)19-27(29(23)36)33(10,11)12;4*1-7-5-3-2-4-6-7;;/h2*16-19,35-36H,14-15,20-21H2,1-13H3;4*2-6H,1H2;;/q;;4*-1;;+3
• InChIKey: AMSRMFGRIJRNDV-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 105.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1657.83
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)?

The IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+) (CID 157214405) is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+).

What is the SMILES notation for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)?

The canonical SMILES for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+) is COCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.COCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr+3].

What is the InChIKey of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)?

The InChIKey is AMSRMFGRIJRNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H53NO3.4C7H7.Hf.Zr/c2*1-30(2,3)24-16-22(28(35)26(18-24)32(7,8)9)20-34(14-15-37-13)21-23-17-25(31(4,5)6)19-27(29(23)36)33(10,11)12;4*1-7-5-3-2-4-6-7;;/h2*16-19,35-36H,14-15,20-21H2,1-13H3;4*2-6H,1H2;;/q;;4*-1;;+3.

What are the key properties of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)?

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+) has a molecular weight of 1657.83 g/mol, XLogP of 23.34, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 157214405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).