1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole

C28H30N6 — CID 158674944

About 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole

1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole (PubChem CID 158674944) has the molecular formula C28H30N6 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole
• PubChem CID: 158674944
• Molecular Formula: C28H30N6
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.25
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc(C[n+]2[c-]n(-c3ccccc3)cc2)nc1-c1ncc[nH]1
• InChI: InChI=1S/C28H30N6/c1-20(2)24-11-8-12-25(21(3)4)26(24)34-18-22(31-28(34)27-29-13-14-30-27)17-32-15-16-33(19-32)23-9-6-5-7-10-23/h5-16,18,20-21H,17H2,1-4H3,(H,29,30)
• InChIKey: PSVKYUJRBHWYQM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 55.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole (CID 158674944) is 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole is CC(C)c1cccc(C(C)C)c1-n1cc(C[n+]2[c-]n(-c3ccccc3)cc2)nc1-c1ncc[nH]1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole?

The InChIKey is PSVKYUJRBHWYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6/c1-20(2)24-11-8-12-25(21(3)4)26(24)34-18-22(31-28(34)27-29-13-14-30-27)17-32-15-16-33(19-32)23-9-6-5-7-10-23/h5-16,18,20-21H,17H2,1-4H3,(H,29,30).

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole?

1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole has a molecular weight of 450.59 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(1H-imidazol-2-yl)-4-[(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)methyl]imidazole is sourced from PubChem (CID 158674944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).