[2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)

C42H50N2Zr — CID 59870960

About [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)

[2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+) (PubChem CID 59870960) has the molecular formula C42H50N2Zr and a molecular weight of 674.10 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+).

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)
• PubChem CID: 59870960
• Molecular Formula: C42H50N2Zr
• Molecular Weight: 674.10 g/mol
• Exact Mass: 672.30
• IUPAC Name: [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)
• SMILES: CC(C)c1cccc(C(C)C)c1[N-]C(C)(C)c1ccccn1.[CH2-]Cc1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
• InChI: InChI=1S/C20H27N2.C8H9.2C7H7.Zr/c1-14(2)16-10-9-11-17(15(3)4)19(16)22-20(5,6)18-12-7-8-13-21-18;1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;/h7-15H,1-6H3;3-7H,1-2H2;2*2-6H,1H2;/q4*-1;+4
• InChIKey: ZMLBZYBPRCTQQD-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 26.99 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.10
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)?

The IUPAC name of [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+) (CID 59870960) is [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+).

What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)?

The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+) is CC(C)c1cccc(C(C)C)c1[N-]C(C)(C)c1ccccn1.[CH2-]Cc1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].

What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)?

The InChIKey is ZMLBZYBPRCTQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2.C8H9.2C7H7.Zr/c1-14(2)16-10-9-11-17(15(3)4)19(16)22-20(5,6)18-12-7-8-13-21-18;1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;/h7-15H,1-6H3;3-7H,1-2H2;2*2-6H,1H2;/q4*-1;+4.

What are the key properties of [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+)?

[2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+) has a molecular weight of 674.10 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-di(propan-2-yl)phenyl]-(2-pyridin-2-ylpropan-2-yl)azanide;ethylbenzene;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 59870960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).