[2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)

C₄₂H₄₈NO₂Zr — CID 153466703

About [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)

[2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) (PubChem CID 153466703) has the molecular formula C₄₂H₄₈NO₂Zr and a molecular weight of 690.08 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+).

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
• PubChem CID: 153466703
• Molecular Formula: C₄₂H₄₈NO₂Zr
• Molecular Weight: 690.08 g/mol
• Exact Mass: 688.27
• IUPAC Name: [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
• SMILES: Cc1ccc(OCCC[N-]c2c(C(C)C)cccc2C(C)C)c(-c2ccccc2O)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
• InChI: InChI=1S/C28H34NO2.2C7H7.Zr/c1-19(2)22-11-8-12-23(20(3)4)28(22)29-16-9-17-31-27-15-14-21(5)18-25(27)24-10-6-7-13-26(24)30;2*1-7-5-3-2-4-6-7;/h6-8,10-15,18-20,30H,9,16-17H2,1-5H3;2*2-6H,1H2;/q3*-1;+3
• InChIKey: MZUPCFZUNTZXQD-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 43.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.08
LogP ≤ 5	11.82
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-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

The IUPAC name of [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) (CID 153466703) is [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+).

What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) is Cc1ccc(OCCC[N-]c2c(C(C)C)cccc2C(C)C)c(-c2ccccc2O)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].

What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

The InChIKey is MZUPCFZUNTZXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34NO2.2C7H7.Zr/c1-19(2)22-11-8-12-23(20(3)4)28(22)29-16-9-17-31-27-15-14-21(5)18-25(27)24-10-6-7-13-26(24)30;2*1-7-5-3-2-4-6-7;/h6-8,10-15,18-20,30H,9,16-17H2,1-5H3;2*2-6H,1H2;/q3*-1;+3.

What are the key properties of [2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)?

[2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) has a molecular weight of 690.08 g/mol, XLogP of 11.82, 9 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-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 153466703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153466703 — identifiers, structure, computed properties (public domain)

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