N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine

C36H32N4O — CID 168784510

About N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine

N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine (PubChem CID 168784510) has the molecular formula C36H32N4O and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine
• PubChem CID: 168784510
• Molecular Formula: C36H32N4O
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.26
• IUPAC Name: N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine
• SMILES: CC(C)(C)c1cccc(-[n+]2[c-]n(-c3cccc(Oc4cccc(N(c5ccccc5)c5ccccn5)c4)c3)cc2)c1
• InChI: InChI=1S/C36H32N4O/c1-36(2,3)28-12-9-15-30(24-28)38-22-23-39(27-38)31-16-10-18-33(25-31)41-34-19-11-17-32(26-34)40(29-13-5-4-6-14-29)35-20-7-8-21-37-35/h4-26H,1-3H3
• InChIKey: GAELHVZTBMIDLB-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 34.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
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 N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine?

The IUPAC name of N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine (CID 168784510) is N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine.

What is the SMILES notation for N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine?

The canonical SMILES for N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine is CC(C)(C)c1cccc(-[n+]2[c-]n(-c3cccc(Oc4cccc(N(c5ccccc5)c5ccccn5)c4)c3)cc2)c1.

What is the InChIKey of N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine?

The InChIKey is GAELHVZTBMIDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O/c1-36(2,3)28-12-9-15-30(24-28)38-22-23-39(27-38)31-16-10-18-33(25-31)41-34-19-11-17-32(26-34)40(29-13-5-4-6-14-29)35-20-7-8-21-37-35/h4-26H,1-3H3.

What are the key properties of N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine?

N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine has a molecular weight of 536.68 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-(3-tert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 168784510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).