[2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)

C50H56NO2Zr — CID 153466745

About [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)

[2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) (PubChem CID 153466745) has the molecular formula C50H56NO2Zr and a molecular weight of 794.23 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+).

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
• PubChem CID: 153466745
• Molecular Formula: C50H56NO2Zr
• Molecular Weight: 794.23 g/mol
• Exact Mass: 792.34
• IUPAC Name: [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
• SMILES: CCc1ccc(OCCC[N-]c2c(C(C)C)cccc2C(C)C)c(-c2cc(C)cc(-c3ccccc3)c2O)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
• InChI: InChI=1S/C36H42NO2.2C7H7.Zr/c1-7-27-17-18-34(39-20-12-19-37-35-29(24(2)3)15-11-16-30(35)25(4)5)32(23-27)33-22-26(6)21-31(36(33)38)28-13-9-8-10-14-28;2*1-7-5-3-2-4-6-7;/h8-11,13-18,21-25,38H,7,12,19-20H2,1-6H3;2*2-6H,1H2;/q3*-1;+3
• InChIKey: HUMCADUKDPRVLZ-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 43.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.23
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

The IUPAC name of [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) (CID 153466745) is [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+).

What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) is CCc1ccc(OCCC[N-]c2c(C(C)C)cccc2C(C)C)c(-c2cc(C)cc(-c3ccccc3)c2O)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].

What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

The InChIKey is HUMCADUKDPRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42NO2.2C7H7.Zr/c1-7-27-17-18-34(39-20-12-19-37-35-29(24(2)3)15-11-16-30(35)25(4)5)32(23-27)33-22-26(6)21-31(36(33)38)28-13-9-8-10-14-28;2*1-7-5-3-2-4-6-7;/h8-11,13-18,21-25,38H,7,12,19-20H2,1-6H3;2*2-6H,1H2;/q3*-1;+3.

What are the key properties of [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

[2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) has a molecular weight of 794.23 g/mol, XLogP of 14.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-di(propan-2-yl)phenyl]-[3-[4-ethyl-2-(2-hydroxy-5-methyl-3-phenylphenyl)phenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 153466745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).